=20=20 This e-mail message may contain confidential and / or privileged informatio= n. If you are not an addressee or otherwise authorized to receive this mess= age, 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 an= d delete this message.=20 Thank you. ------_=_NextPart_001_01C5DE39.BD53FCF2 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

It's easy if you use one of the multi-step methods= (G3,=20 CBS-Q, etc.): a Gibbs free energy function (in hartrees) is part of the fin= al=20 output.

Otherwise, thermodynamic data can be obtained from= a freq=20 calculation; the entropy and the thermal energy are in the section after th= e=20 frequencies table.

--David Shobe, Ph.D., M.L.S.
S=FCd-Chemie, Inc.
phone=20 (502) 634-7409
fax (502) 634-7724

Don't bother flaming me: I'm behind a=20 firewall.

From: owner-chemistry:-:ccl.net=20 [mailto:owner-chemistry:-:ccl.net]
Sent: Sunday, October 30, 2005 = 6:01=20 AM
To: Shobe, David
Subject: CCL:G: Gibb's free=20 energy

Hi,

How to calculate the Gibb's free energy for a molecule using gaussian=20 software ?

Sincerely,

Appel audio GRATUIT partout dans le monde avec=20 le nouveau Yahoo! Messenger
T=E9l=E9chargez=20 le ici !=20
This e-mail message may contain confidential and / or privileged infor= mation. 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 th= is 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-ma= il and delete this message.
Thank you.

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