------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ THERMOCHEMISTRY_Energies description: The Thermochemistry energies geom. index: 0 prop. index: 1 Temperature (Kelvin) : 298.1500000000 Pressure (atm) : 1.0000000000 Total Mass (AMU) : 31.9980000000 Spin Degeneracy : 1.0000000000 Electronic Energy (Hartree) : -7.9066498468 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0009441809 Vibrational Energy (Hartree) : 0.0000023751 Number of frequencies : 6 Scaling Factor for frequencies : 1.0000000000 Vibrational frequencies : 0 0 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 1673.234280 Zero Point Energy (Hartree) : 0.0038119082 Inner Energy (Hartree) : -7.9004751111 Enthalpy (Hartree) : -7.8995309021 Electronic entropy : 0.0000000000 Rotational entropy : 0.0049685321 Vibrational entropy : 0.0000026695 Translational entropy : 0.0049685321 Entropy : 0.0222286070 Gibbs Energy (Hartree) : -7.9217595090 Is Linear : false # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # -------------------------------------------------------------