------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ THERMOCHEMISTRY_Energies description: The Thermochemistry energies geom. index: 0 prop. index: 1 Temperature (Kelvin) : 298.1500000000 Pressure (atm) : 1.0000000000 Total Mass (AMU) : 44.0090000000 Spin Degeneracy : 1.0000000000 Electronic Energy (Hartree) : -10.3068294552 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0009441809 Vibrational Energy (Hartree) : 0.0003292089 Number of frequencies : 9 Scaling Factor for frequencies : 1.0000000000 Vibrational frequencies : 0 0 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 600.703532 6 600.703532 7 1328.912392 8 2416.816551 Zero Point Energy (Hartree) : 0.0112704051 Inner Energy (Hartree) : -10.2928693888 Enthalpy (Hartree) : -10.2919251798 Electronic entropy : 0.0000000000 Rotational entropy : 0.0062165785 Vibrational entropy : 0.0004382285 Translational entropy : 0.0062165785 Entropy : 0.0243636075 Gibbs Energy (Hartree) : -10.3162887873 Is Linear : false # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # -------------------------------------------------------------