CCL:G: thermodynamic calculations

["Lorena Romero" <lorena.webmaster,gmail.com>]

You can read the file "Thermo" in Gaussian webpage as an introduction, and then looking at szabo´s reference book cited there.

But, being more specific DG = DH - TDS ; DS = (DH - DG) / T

Where DX = Xtransition state - Xreactant.

T = temperature (Kelvin)

You got the enthalpy and the free energy from the output file.

Be careful with the units, (hartrees).

2008/8/8 Hamdy Saad El Sheshtawy h.elsheshtawy~~jacobs-university.de <owner-chemistry]|[ccl.net>

Sent to CCL by: "Hamdy Saad El Sheshtawy" [h.elsheshtawy ~ http://jacobs-university.de" target="_blank">jacobs-university.de]
Dear all,
I am doing some calculations on the transition state optemizations and I want to calculate the entropy from the thermodynamics outputs. can any one tell me how to calculate the entropy the enthalby and the free energy.
best
Hamdy



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