Gaussian out file contains twice with different values which one is correct ?
(1) Dipole=-0.2056887,0.,-0.3784781 ,which is written finally in the gaussian out file
(2) Dipole moment (field-independent basis, Debye):X= -0.0009 Y= 1.0949 Z= 0.0000 Tot= 1.0949 ,which is written just above the previous oneI also attached a sample out file of gaussian with highlighting necessary portion.
I have attached a sample gaussian out file with necessary highlighted portion.
Dear Surajit Guin
Tot= 1.0949, is the dipole moment of your molecule. For simplicity, open the log file through GV, go to the results and then click on the summary. Born one thing in mind, your molecule must be optimized first.
All the best!
@Surajit; the first dipole moment value (1.2777 D) was calculated when the system wasn't fully optimized. The other dipole moment (1.0949 D) was for the optimized structure so it's appropriate to use the latter value. The total dipole moment was computed from the square root of the addition of the squared values of dipole components.
So, I fully agree with Mohsin
But,final optimized step gives dipole moment value along Y axis, but previous one gives dipole moment along y axis is zero.How it is possible ?@ Nathanael sir
Hi Surajit,
Although I'm not 100% sure what is happening here, still try to shed some light. If I'm wrong I hope someone will correct me.
If you open your gaussian output file and search for the word Dipole moment, you'll find two entries,
The first one is near at the beginning which is the DM of your initial structure :
Dipole moment (field-independent basis, Debye):
X= -0.0010 Y= 1.2777 Z= 0.0000 Tot= 1.2777
The second DM value appears near the end, the Tot value is the DM your final structure,
Dipole moment (field-independent basis, Debye):
X= -0.0009 Y= 1.0949 Z= 0.0000 Tot= 1.0949
As Nathanael Damilare Ojo has mentioned the Tot values are calculated by sqrt (X^2+Y^2+Z^2)
The Last entry at the very end of the file Dipole=-0.2056887,0.,-0.3784781 (this section is called the archive section) is the value of X,Y,Z of your final structure but given in a.u and not in Debye. 1 a.u = 2.5412 Debye Hence
DM= Sqrt[(-0.2056887*2.54)^2 +(0*2.54)^2 +(-0.3784781*2.54)^2]
= ~1.094 Debye
Also, it seems that by default Gaussian rotates the DM to z-matrix orientation in the archive section. Hence the direction of the Dipole output not matching with that of Dipole moment. If you include IOp(99/9=0) in your input, I think all will be consistent.
The easiest solution is to use Gview (as Mohsin Yousuf Lone mentioned) or search for the word Dipole moment.
The second value is most appropriate because it improves drastically the quality of the results by adding a field dependent extra basis. See
1) J. Phys. Chem. 1994, 98, 5855-5861
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