------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ THERMOCHEMISTRY_Energies description: The Thermochemistry energies geom. index: 0 prop. index: 1 Temperature (Kelvin) : 298.1500000000 Pressure (atm) : 1.0000000000 Total Mass (AMU) : 16.0430000000 Spin Degeneracy : 1.0000000000 Electronic Energy (Hartree) : -4.1744532782 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0000286783 Number of frequencies : 15 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 1411.894158 7 1411.942387 8 1411.989208 9 1567.724975 10 1567.756664 11 2918.147432 12 2930.722274 13 2930.813685 14 2930.996046 Zero Point Energy (Hartree) : 0.0434719647 Inner Energy (Hartree) : -4.1281200924 Enthalpy (Hartree) : -4.1271758833 Electronic entropy : 0.0000000000 Rotational entropy : 0.0048333747 Vibrational entropy : 0.0000327813 Translational entropy : 0.0048333747 Entropy : 0.0211457665 Gibbs Energy (Hartree) : -4.1483216498 Is Linear : false # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # -------------------------------------------------------------