A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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----------------------- !PROPERTIES! ------------------------
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$ THERMOCHEMISTRY_Energies
description: The Thermochemistry energies
geom. index: 0
prop. index: 1
Temperature (Kelvin) : 298.1500000000
Pressure (atm) : 1.0000000000
Total Mass (AMU) : 31.9980000000
Spin Degeneracy : 1.0000000000
Electronic Energy (Hartree) : -7.9066498468
Translational Energy (Hartree) : 0.0014162714
Rotational Energy (Hartree) : 0.0009441809
Vibrational Energy (Hartree) : 0.0000023751
Number of frequencies : 6
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 1673.234280
Zero Point Energy (Hartree) : 0.0038119082
Inner Energy (Hartree) : -7.9004751111
Enthalpy (Hartree) : -7.8995309021
Electronic entropy : 0.0000000000
Rotational entropy : 0.0049685321
Vibrational entropy : 0.0000026695
Translational entropy : 0.0049685321
Entropy : 0.0222286070
Gibbs Energy (Hartree) : -7.9217595090
Is Linear : false
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----------------------- !GEOMETRIES! ------------------------
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