CCL:G: Gibb's free energy

 Sent to CCL by: errol lewars [elewars]*[]
 2005 Nov 1
See too "Predicting thermochemistry with Gaussian", ChemBioNews, 2004, 14(3) (CH4 combustion)
also, in the CCL archives, 2003, there is a discussion of free energy calculations (and a summary by, I think, G. Yi).
 E. Lewars
 Shobe, David dshobe!A! wrote:
It's easy if you use one of the multi-step methods (G3, CBS-Q, etc.): a Gibbs free energy function (in hartrees) is part of the final output. Otherwise, thermodynamic data can be obtained from a freq calculation; the entropy and the thermal energy are in the section after the frequencies table.
 --David Shobe, Ph.D., M.L.S.
 Süd-Chemie, Inc.
 phone (502) 634-7409
 fax (502) 634-7724
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 *From:* []
 *Sent:* Sunday, October 30, 2005 6:01 AM
 *To:* Shobe, David
 *Subject:* CCL:G: Gibb's free energy
How to calculate the Gibb's free energy for a molecule using gaussian software ?
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