CCL:G: Gibb's free energy

[errol lewars <elewars^-^trentu.ca>]

 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 !
>  <http://us.rd.yahoo.com/messenger/mail_taglines/default/*http://fr.messenger.yahoo.com>;
>  
>  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.