obthermo1

Usage

Overview

The obthermo tool can be used to extract the thermochemistry, e.g. enthalpy and Gibbs energy of formation, and the standard entropy from e.g. a Gaussian calculation.

Options

--symm N

override symmetry number used in input file

--nrot N

number of rotatable bonds for conformational entropy

--dbdt x

temperature derivative of second virial coefficient for cp calculation

--kj

output kJ/mol related units (default kcal/mol)