Name
HGAS — Specify the heat of formation (kcal/mol) of the solute in the gas
phase.
Description
The free energy of a system in solution is defined by the SMx models to be the sum of the
electronic-nuclear energy of solute, the polarization free energy of solvation, and the
cavity-dispersion-solvent structure free energy. In order to calculate the free energy of
solvation we must subtract from this sum the electronic-nuclear energy of the solute in the
gas phase. The keywords used for accomplishing this are
TRUES and
HGAS=n.nn, where n.nn is the
so called heat of formation (kcal/mol) in the gas phase.
