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43 lines
2.0 KiB
43 lines
2.0 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) : 18.0150000000
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Spin Degeneracy : 1.0000000000
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Electronic Energy (Hartree) : -5.0701239813
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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) : 0.0000033599
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Number of frequencies : 9
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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 1591.021914
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7 3532.222317
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8 3553.964928
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Zero Point Energy (Hartree) : 0.0197681370
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Inner Energy (Hartree) : -5.0475199415
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Enthalpy (Hartree) : -5.0465757325
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Electronic entropy : 0.0000000000
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Rotational entropy : 0.0049971600
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Vibrational entropy : 0.0000037975
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Translational entropy : 0.0049971600
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Entropy : 0.0214447594
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Gibbs Energy (Hartree) : -5.0680204919
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Is Linear : false
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# -------------------------------------------------------------
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----------------------- !GEOMETRIES! ------------------------
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# -------------------------------------------------------------
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