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