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48 lines
2.2 KiB
48 lines
2.2 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) : 16.0430000000 |
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Spin Degeneracy : 1.0000000000 |
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Electronic Energy (Hartree) : -4.1744532782 |
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Translational Energy (Hartree) : 0.0014162714 |
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Rotational Energy (Hartree) : 0.0014162714 |
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Vibrational Energy (Hartree) : 0.0000286783 |
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Number of frequencies : 15 |
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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 0.000000 |
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6 1411.894158 |
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7 1411.942387 |
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8 1411.989208 |
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9 1567.724975 |
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10 1567.756664 |
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11 2918.147432 |
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12 2930.722274 |
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13 2930.813685 |
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14 2930.996046 |
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Zero Point Energy (Hartree) : 0.0434719647 |
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Inner Energy (Hartree) : -4.1281200924 |
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Enthalpy (Hartree) : -4.1271758833 |
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Electronic entropy : 0.0000000000 |
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Rotational entropy : 0.0048333747 |
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Vibrational entropy : 0.0000327813 |
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Translational entropy : 0.0048333747 |
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Entropy : 0.0211457665 |
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Gibbs Energy (Hartree) : -4.1483216498 |
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Is Linear : false |
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# ------------------------------------------------------------- |
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----------------------- !GEOMETRIES! ------------------------ |
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# -------------------------------------------------------------
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