Gibb free energy are calculated by Gaussian 98 and Gaussian 09 that different ?
Mr. thanh si,
No, they are not!
How you have computed DG? Can you upload an input file?
Dear Nguyen,
You should check if the scf criteria for g98 and g09 are same or not. In your input you have assigned multiplicity 2, but you are using restricted but I think you should use unrestricted. scfcyc should be changed to scfcycles. If you do not need raman, you can write freq=noraman. Also when you want to have check point file, you should write %chk=opt.chk according to the size of your molecule 8 or 12 cores are enough.
Best wishes,
Sirous
Mr. thanh si,
You should correct the multiplicity. It is “1”, not “2” for the anion as Mr. Yourdkhani has pointed out. The difference of the thermochemistry is “0” between the data by G09 and G98 (below). Or the confidence level is r2 = 1.000 (standard deviation SD = 0), meaning a 100 % reliability of the energetics. Towards Q-data, r2 = 1 (100 %), SDs within ca. 1.E-4 to 1.E-7 (statistics by rows); P < 0.0001 and SD ca. 1.E-5 (linear approximation) (attachment).
Gaussian-98
%Chk=Untitled-1.chk
Default route: MaxDisk=2000MB
-------------------------------------------------
#p b3lyp/6-31+g(d,p) opt=(calcfc) freq scfcyc=200
-------------------------------------------------
1/10=4,14=-1,18=20,26=3,38=1/1,3;
2/9=110,17=6,18=5/2;
3/5=1,6=6,7=111,11=2,25=1,30=1/1,2,3;
4//1;
5/5=2,7=200,38=4,42=-5/2;
8/6=4,11=11,23=2,27=262144000/1;
11/6=1,8=1,9=11,15=111,16=11/1,2,10;
10/6=1,7=6/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/10=1,18=20,25=1/1,2,3,16;
1/10=4,14=-1,18=20/3(1);
99//99;
2/9=110/2;
3/5=1,6=6,7=111,11=2,25=1,30=1/1,2,3;
4/5=5,16=2/1;
5/5=2,7=200,38=4,42=-5/2;
7//1,2,3,16;
1/14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Sat Sep 17 12:36:34 2016, MaxMem= 0 cpu: 0.0
(Enter C:\G98W\l101.exe)
----------
Untitled-1
----------
Symbolic Z-matrix:
Charge = -1 Multiplicity = 1
C 0 0.21378 0.12248 -0.00205
O 0 0.87753 1.17235 -0.00572
O 0 0.90726 -1.19138 -0.00562
H 0 -0.89862 0.16322 0.00385
Leave Link 101 at Sat Sep 17 12:36:34 2016, MaxMem= 6291456 cpu: 0.0
(Enter C:\G98W\l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
------------------------ ------------
! Name Definition Value Derivative Info. !
………………………..
! R1 R(1,2) 1.2421 calculate D2E/DX2 analyticall!
! R2 R(1,3) 1.4856 calculate D2E/DX2 analyticall!
! R3 R(1,4) 1.1132 calculate D2E/DX2 analyticall!
! A1 A(2,1,3) 119.871 calculate D2E/DX2 analyticall!
! A2 A(2,1,4) 120.2052 calculate D2E/DX2 analyticall!
! A3 A(3,1,4) 119.9238 calculate D2E/DX2 analyticall!
! A4 L(2,1,4,3,-2) 180.0041 calculate D2E/DX2 analyticall!
………………………………..
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Sat Sep 17 12:36:35 2016, MaxMem= 6291456 cpu: 1.0
(Enter C:\G98W\l202.exe)
Input orientation:
----------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
----------------------------------------------------------------
1 6 0 0.213776 0.122482 -0.002045
2 8 0 0.877533 1.172348 -0.005722
3 8 0 0.907257 -1.191376 -0.005615
4 1 0 -0.898621 0.163223 0.003845
----------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 C 0.000000
2 O 1.242097 0.000000
3 O 1.485649 2.363911 0.000000
4 H 1.113158 2.042828 2.257482 0.000000
Stoichiometry CHO2(1-)
Framework group C1[X(CHO2)]
Deg. of freedom 6
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
----------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
----------------------------------------------------------------
1 6 0 -0.110674 0.418811 -0.000013
2 8 0 -1.126809 -0.295524 0.000003
3 8 0 1.235538 -0.209571 0.000003
4 1 0 -0.205789 1.527898 0.000030
----------------------------------------------------------------
………………………
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 8 and mass 15.99491
Atom 3 has atomic number 8 and mass 15.99491
Atom 4 has atomic number 1 and mass 1.00783
Molecular mass: 44.99765 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 16.85851 149.06060 165.91912
X 1.00000 -0.00001 0.00000
Y 0.00001 1.00000 0.00000
Z 0.00000 0.00000 1.00000
THIS MOLECULE IS AN ASYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURES (KELVIN) 5.13767 0.58106 0.52202
ROTATIONAL CONSTANTS (GHZ) 107.05220 12.10743 10.87723
Zero-point vibrational energy 52588.6 (Joules/Mol)
12.56898 (Kcal/Mol)
VIBRATIONAL TEMPERATURES: 1057.89 1494.76 1936.21 1989.78 2406.94
(KELVIN) 3764.26
Zero-point correction= 0.020030 (Hartree/Particle)
Thermal correction to Energy= 0.023013
Thermal correction to Enthalpy= 0.023957
Thermal correction to Gibbs Free Energy= -0.003787
Sum of electronic and zero-point Energies= -189.200721
Sum of electronic and thermal Energies= -189.197738
Sum of electronic and thermal Enthalpies= -189.196793
Sum of electronic and thermal Free Energies= -189.224538
E (Thermal) CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 14.441 7.342 58.393
ELECTRONIC 0.000 0.000 0.000
TRANSLATIONAL 0.889 2.981 37.338
ROTATIONAL 0.889 2.981 20.661
VIBRATIONAL 12.663 1.380 0.394
Q LOG10(Q) LN(Q)
TOTAL BOT 0.552057D+02 1.741984 4.011067
TOTAL V=0 0.901685D+11 10.955055 25.224946
VIB (BOT) 0.636576D-09 -9.196150 -21.174917
VIB (V=0) 0.103973D+01 0.016921 0.038962
ELECTRONIC 0.100000D+01 0.000000 0.000000
TRANSLATIONAL 0.118644D+08 7.074245 16.289052
ROTATIONAL 0.730952D+04 3.863889 8.896932
Gaussian-09
-------------------------------------------------
#n b3lyp/6-31+g(d,p) opt=(calcfc) freq scfcyc=200
-------------------------------------------------
1/10=4,14=-1,18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3;
4//1;
5/5=2,7=200,38=5/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1,7=6,13=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/10=1,18=20,25=1/1,2,3,16;
1/10=4,14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,7=200,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
----
hco2
----
Symbolic Z-matrix:
Charge = -1 Multiplicity = 1
C -1.20059 1.647 0.02156
O 0.05753 1.67392 0.02156
O -1.94191 2.86984 0.02156
H -1.71564 0.70912 0.02156
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.2584 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.43 calculate D2E/DX2 analytically !
! R3 R(1,4) 1.07 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically !
! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically !
! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically !
! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.200586 1.647004 0.021560
2 8 0 0.057526 1.673923 0.021560
3 8 0 -1.941914 2.869842 0.021560
4 1 0 -1.715641 0.709124 0.021560
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 C 0.000000
2 O 1.258400 0.000000
3 O 1.430000 2.329803 0.000000
4 H 1.070000 2.018653 2.172533 0.000000
Stoichiometry CHO2(1-)
Framework group CS[SG(CHO2)]
Deg. of freedom 5
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.424187 0.000000
2 8 0 1.158357 -0.067523 0.000000
3 8 0 -1.142059 -0.436395 0.000000
4 1 0 -0.130388 1.486213 0.000000
---------------------------------------------------------------------
…
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 8 and mass 15.99491
Atom 3 has atomic number 8 and mass 15.99491
Atom 4 has atomic number 1 and mass 1.00783
Molecular mass: 44.99765 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 16.85725 149.03926 165.89651
X 1.00000 0.00029 0.00000
Y -0.00029 1.00000 0.00000
Z 0.00000 0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 5.13807 0.58115 0.52210
Rotational constants (GHZ): 107.06023 12.10917 10.87872
Zero-point vibrational energy 52588.6 (Joules/Mol)
12.56897 (Kcal/Mol)
Vibrational temperatures: 1057.90 1494.97 1936.28 1990.08 2407.75
(Kelvin) 3762.90
Zero-point correction= 0.020030 (Hartree/Particle)
Thermal correction to Energy= 0.023013
Thermal correction to Enthalpy= 0.023957
Thermal correction to Gibbs Free Energy= -0.003787
Sum of electronic and zero-point Energies= -189.200721
Sum of electronic and thermal Energies= -189.197738
Sum of electronic and thermal Enthalpies= -189.196793
Sum of electronic and thermal Free Energies= -189.224538
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 14.441 7.342 58.393
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 37.338
Rotational 0.889 2.981 20.660
Vibrational 12.663 1.380 0.394
Q Log10(Q) Ln(Q)
Total Bot 0.551896D+02 1.741857 4.010774
Total V=0 0.901501D+11 10.954966 25.224742
Vib (Bot) 0.636515D-09 -9.196192 -21.175014
Vib (V=0) 0.103972D+01 0.016918 0.038954
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.118642D+08 7.074240 16.289040
Rotational 0.730817D+04 3.863809 8.896748
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000097397 -0.000223321 0.000000000
2 8 -0.000054876 -0.000005639 0.000000000
3 8 -0.000108945 0.000200726 0.000000000
4 1 0.000066424 0.000028235 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000223321 RMS 0.000099905
Dear B. B. Ivanova,
Please you can send me .out files of its. Thank you !
Mr. thanh si,
You do not need new outputs, because of there are already shown. You have available the corresponding Z-matrix and route sections. These data you can prepare as new inputs in *.txt format and to run them by 98 and 09, independently.
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