CCL:G: Recomputing Free energy at different temperature from Gaussian output

Hi,
The correct NIST website for

"Using the output file > from a Gaussian frequency calculation to compute ideal-gas thermodynamic functions”


I have tried the link and used the script and it works.

Happy computing,
Uche



---
Uchenna A. Anene
Ph.D. Student, Chemical Engineering  
University of Connecticut
Innovation Partnership Building 
159 Discovery Drive
Storrs, CT 06269









On Jan 10, 2020, at 2:31 PM, John Keller jwkeller:alaska.edu <owner-chemistry{}ccl.net> wrote:

Sent to CCL by: John Keller [jwkeller++alaska.edu]
HI,
I tried the NIST website as suggested, but I got the following message:
“The requested URL "https://www.nist.gov/cgi-bin/thermo_cgi.pl" was not found on this server.”
One can also upload Gaussian (and several other program) .log files to the free WebMO demo site, which will parse them completely, including a table of frequencies that can be animated.
 
 
Best,
John Keller
University of Alaska Fairbanks
 
 
Sent > from Mail for Windows 10
 
From: Grant Hill grant.hill _ sheffield.ac.uk
Sent: Friday, January 10, 2020 9:07 AM
To: Keller, John W 
Subject: CCL:G: Recomputing Free energy at different temperature from Gaussian output
 
 
Sent to CCL by: Grant Hill [grant.hill]-[sheffield.ac.uk]
If I understand what you want correctly, this can be done on the NIST website: https://www.nist.gov/mml/csd/chemical-informatics-research-group/thermodynamics-functions-gaussian-output-files
 
You can also download the underlying perl script for command line automation.
 
Hope this helps,
Grant
 
 
 
> On 10 Jan 2020, at 13:54, Fleurat-Lessard Paul Paul.Fleurat-Lessard^u-bourgogne.fr <owner-chemistry__ccl.net> wrote:
>
>
> Sent to CCL by: "Fleurat-Lessard  Paul" [Paul.Fleurat-Lessard^u-bourgogne.fr]
> Dear colleagues,
>
> In one project using Gaussian09, one student computed the free energies at room
> temperature instead of T=110C. I usually use a small script based on Freqchk
> to correct for this.. but, to save some disk space in archiving, the student
> has deleted many CheckPoint files.
> I am thus looking for some codes/scripts that would parse the Gaussian output
> file to compute the thermochemical functions from it and not from the chk file.
> I have tens of files so I need something that can be used in command line with
> no graphical user interface.
>
> Could you help me in finding such a tool?
>
> Best regards,
> Paul.>
> 
 
 
 
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