------------
INNER ENERGY
------------
The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
E(el) - is the total energy from the electronic structure calculation
= E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc)
E(ZPE) - the the zero temperature vibrational energy from the frequency calculation
E(vib) - the the finite temperature correction to E(ZPE) due to population
of excited vibrational states
E(rot) - is the rotational thermal energy
E(trans)- is the translational thermal energy
Summary of contributions to the inner energy U:
Electronic energy ... -1650.67074291 Eh
Zero point energy ... 0.16891920 Eh 106.00 kcal/mol
Thermal vibrational correction ... 0.00502963 Eh 3.16 kcal/mol
Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol
Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol
-----------------------------------------------------------------------
Total thermal energy -1650.49396154 Eh
Summary of corrections to the electronic energy:
(perhaps to be used in another calculation)
Total thermal correction 0.00786217 Eh 4.93 kcal/mol
Non-thermal (ZPE) correction 0.16891920 Eh 106.00 kcal/mol
-----------------------------------------------------------------------
Total correction 0.17678137 Eh 110.93 kcal/mol
--------
ENTHALPY
--------
The enthalpy is H = U + kB*T
kB is Boltzmann's constant
Total free energy ... -1650.49396154 Eh
Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol
-----------------------------------------------------------------------
Total Enthalpy ... -1650.49301733 Eh
Note: Only C1 symmetry has been detected, increase convergence thresholds
if your molecule has a higher symmetry. Symmetry factor of 1.0 is
used for the rotational entropy correction.
Note: Rotational entropy computed according to Herzberg
Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945
Point Group: C1, Symmetry Number: 1
Rotational constants in cm-1: 0.073719 0.034947 0.034938
Vibrational entropy computed according to the QRRHO of S. Grimme
Chem.Eur.J. 2012 18 9955
-------
ENTROPY
-------
The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans))
S(el) - electronic entropy
S(vib) - vibrational entropy
S(rot) - rotational entropy
S(trans)- translational entropy
The entropies will be listed as mutliplied by the temperature to get
units of energy
Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol
Vibrational entropy ... 0.00764430 Eh 4.80 kcal/mol
Rotational entropy ... 0.01390861 Eh 8.73 kcal/mol
Translational entropy ... 0.01975045 Eh 12.39 kcal/mol
-----------------------------------------------------------------------
Final entropy term ... 0.04130337 Eh 25.92 kcal/mol
In case the symmetry of your molecule has not been determined correctly
or in case you have a reason to use a different symmetry number we print
out the resulting rotational entropy values for sn=1,12 :
--------------------------------------------------------
| sn= 1 | S(rot)= 0.01390861 Eh 8.73 kcal/mol|
| sn= 2 | S(rot)= 0.01325416 Eh 8.32 kcal/mol|
| sn= 3 | S(rot)= 0.01287133 Eh 8.08 kcal/mol|
| sn= 4 | S(rot)= 0.01259970 Eh 7.91 kcal/mol|
| sn= 5 | S(rot)= 0.01238901 Eh 7.77 kcal/mol|
| sn= 6 | S(rot)= 0.01221687 Eh 7.67 kcal/mol|
| sn= 7 | S(rot)= 0.01207132 Eh 7.57 kcal/mol|
| sn= 8 | S(rot)= 0.01194524 Eh 7.50 kcal/mol|
| sn= 9 | S(rot)= 0.01183404 Eh 7.43 kcal/mol|
| sn=10 | S(rot)= 0.01173456 Eh 7.36 kcal/mol|
| sn=11 | S(rot)= 0.01164457 Eh 7.31 kcal/mol|
| sn=12 | S(rot)= 0.01156241 Eh 7.26 kcal/mol|
--------------------------------------------------------
-------------------
GIBBS FREE ENERGY
-------------------
The Gibbs free energy is G = H - T*S
Total enthalpy ... -1650.49301733 Eh
Total entropy correction ... -0.04130337 Eh -25.92 kcal/mol
-----------------------------------------------------------------------
Final Gibbs free energy ... -1650.53432070 Eh
For completeness - the Gibbs free energy minus the electronic energy
G-E(el) ... 0.13642221 Eh 85.61 kcal/mol
Dear all,
Could you please help me in this ORCA output thread. Which value should be considered as Thermal correction to Gibbs Free Energy ?
Sincerely,
Ajeet
I believe the term "Total thermal correction 0.00786217 Eh 4.93 kcal/mol' is correct. Tell me If I am wrong. Your suggestions are most welcome.
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