Hi, I’m a biggner of Psi4 and try calculating a reaction energy.
My question is “What does the value “Total E, Thermal(internal) energy at 298.15 [K]” means?”
I’ve found that the values “Total E, Thermal (internal) energy at 298.15 [K]” of each molecules could be used to calculate reaction energy.
I also realized that these values are different from the formation enthalpy.
These values can be seen in log. file like below.
*** Absolute enthalpy, not an enthalpy of formation ***
Thermal (internal) energy, E (includes ZPVE and finite-temperature corrections)
Electronic contrib to E beyond E_e 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh]
Translational contrib to E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh]
Rotational contrib to E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh]
Vibrational contrib to E 49.728 [kcal/mol] 208.063 [kJ/mol] 0.07924698 [Eh]
Correction E 51.506 [kcal/mol] 215.500 [kJ/mol] 0.08207954 [Eh]
Total E, Thermal (internal) energy at 298.15 [K] -79.15285550 [Eh]
Thanks for your help.
Best