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49 lines
2.2 KiB
49 lines
2.2 KiB
2 years ago
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-------------------------------------------------------------
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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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