obthermo - Man Page

extract the thermochemistry for a molecule


obthermo[options] filename


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.


--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


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

See Also


The web pages for Open Babel can be found at: <http://openbabel.org/>


Open Babel is developed by a cast of many, including currrent maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS>


October 10, 2019