------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ THERMOCHEMISTRY_Energies description: The Thermochemistry energies geom. index: 0 prop. index: 1 Temperature (Kelvin) : 298.1500000000 Pressure (atm) : 1.0000000000 Total Mass (AMU) : 18.0150000000 Spin Degeneracy : 1.0000000000 Electronic Energy (Hartree) : -5.0701239813 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0000033599 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 0.000000 6 1591.021914 7 3532.222317 8 3553.964928 Zero Point Energy (Hartree) : 0.0197681370 Inner Energy (Hartree) : -5.0475199415 Enthalpy (Hartree) : -5.0465757325 Electronic entropy : 0.0000000000 Rotational entropy : 0.0049971600 Vibrational entropy : 0.0000037975 Translational entropy : 0.0049971600 Entropy : 0.0214447594 Gibbs Energy (Hartree) : -5.0680204919 Is Linear : false # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # -------------------------------------------------------------