Question

What is reason about conversion of sum of electronic and thermal free energies to kcal/mol?

Answer 1

Structure A)

Zero-point correction= 0.549237 (Hartree/Particle)

Thermal correction to Energy= 0.580114

Thermal correction to Enthalpy= 0.581058

Thermal correction to Gibbs Free Energy= 0.486170

Sum of electronic and zero-point Energies= -1484.656742

Sum of electronic and thermal Energies= -1484.625865

Sum of electronic and thermal Enthalpies= -1484.624921

Sum of electronic and thermal Free Energies= -1484.719809

Structure B)

Zero-point correction= 0.549667 (Hartree/Particle)

Thermal correction to Energy= 0.580703

Thermal correction to Enthalpy= 0.581647

Thermal correction to Gibbs Free Energy= 0.483468

Sum of electronic and zero-point Energies= -1484.647529

Sum of electronic and thermal Energies= -1484.616493

Sum of electronic and thermal Enthalpies= -1484.615549

Sum of electronic and thermal Free Energies= -1484.713728

I should then (hopefully) be able to report on the difference of X (my question) between structure A and structure B.