CCL:G: How to calculate Enthalpy value from Gaussian out put files
- From: "ili jordak" <ilijordak(!)yahoo.fr>
- Subject: CCL:G: How to calculate Enthalpy value from Gaussian out
put files
- Date: Tue, 31 Jan 2012 06:47:53 -0500
Sent to CCL by: "ili jordak" [ilijordak-,-yahoo.fr]
Dear collegues I am wondering How to calculate Enthalpy value from Gaussian out
put files
and suggest me the desired key word in order to calculate these value from
Gaussian job?
During optimization i got the following output:
Zero-point correction= 0.005319 (Hartree/Particle)
Thermal correction to Energy= 0.014260
Thermal correction to Enthalpy= 0.015204
Thermal correction to Gibbs Free Energy= -0.030616
Sum of electronic and zero-point Energies= -1454.658469
Sum of electronic and thermal Energies= -1454.649528
Sum of electronic and thermal Enthalpies= -1454.648584
Sum of electronic and thermal Free Energies= -1454.694404
My question Is the value -1454.648584 as the proper value of the enthalpy?
Thanks a lot beforehand for any help/suggestion.