WebMO Support Forum: Gaussian calculation of Delta G

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WebMO Support Forum » Feature Requests » Gaussian calculation of Delta G

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sonic
Unregistered guest

Posted on Friday, February 06, 2009 - 11:00 am:

I know how to calculate the reaction enthalpy Delta H, it is: [Energy(Products) - Energy(Educts)]

(For this, I first calculated the geometries/energies of the educts and products.)

I got good results for Delta H.

My question:
Is is possible to calculate the "Gibbs free energy Delta G"? At least I heard about that. I think I probably have to use tabulated entropy values, right?

Can someone please explain me how to get Delta G?

Arup Roy
Unregistered guest

Posted on Tuesday, June 12, 2012 - 1:48 pm:

Hi,This is Arup. I am new in this field.Please give me the procedure to calculate absorption and Emission UV-VIS spectrum of a Organic molecule by TD DFT ?

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