GENERAL INFO

Title: /9g-pet3/9g-pet3-84-lig 9g-pet3-84-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/303
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C6H15P
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -578.260485055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1989 -0.5719 -1.0740 1.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5107 -54.1528 -56.9629 0.2191 0.6629 -1.8984

JOB |

Energies

Energy Value Units
SCF Done: -578.260485055 Eh
Zero-point correction 0.192840 Eh
Thermal correction to Energy 0.203700 Eh
Thermal correction to Enthalpy 0.204644 Eh
Thermal correction to Gibbs Free Energy 0.156898 Eh
Sum of electronic and zero-point Energies -578.067645 Eh
Sum of electronic and thermal Energies -578.056785 Eh
Sum of electronic and thermal Enthalpies -578.055841 Eh
Sum of electronic and thermal Free Energies -578.103587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1989 -0.5719 -1.0740 1.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5107 -54.1528 -56.9629 0.2191 0.6629 -1.8984

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