From owner-chemistry-!at!-ccl.net Tue Nov 1 11:08:01 2005 From: "errol lewars elewars~~trentu.ca" To: CCL Subject: CCL:G: Gibb's free energy Message-Id: <-29858-051101104753-28884-GaoskOICQCQ+LGkfGEtsQw^_^server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 01 Nov 2005 09:48:05 -0500 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars]*[trentu.ca] 2005 Nov 1 Hello, 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!sud-chemieinc.com 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 > > Don't bother flaming me: I'm behind a firewall. > > > ------------------------------------------------------------------------ > *From:* owner-chemistry_+_ccl.net [mailto:owner-chemistry_+_ccl.net] > *Sent:* Sunday, October 30, 2005 6:01 AM > *To:* Shobe, David > *Subject:* CCL:G: Gibb's free energy > > Hi, > > How to calculate the Gibb's free energy for a molecule using gaussian > software ? > > Sincerely, > > ------------------------------------------------------------------------ > *Appel audio GRATUIT partout dans le monde* avec le nouveau Yahoo! > Messenger > Téléchargez le ici ! > > > This e-mail message may contain confidential and / or privileged > information. If you are not an addressee or otherwise authorized to > receive this message, you should not use, copy, disclose or take any > action based on this e-mail or any information contained in the > message. If you have received this material in error, please advise > the sender immediately by reply e-mail and delete this message. > Thank you.