GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-84-lig 9e-pcbu3-84-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/422
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C12H21P
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: -809.977845990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0003 1.1869 1.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8575 -89.8585 -90.4705 0.0002 -0.0001 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -809.977845990 Eh
Zero-point correction 0.296020 Eh
Thermal correction to Energy 0.310710 Eh
Thermal correction to Enthalpy 0.311654 Eh
Thermal correction to Gibbs Free Energy 0.253061 Eh
Sum of electronic and zero-point Energies -809.681826 Eh
Sum of electronic and thermal Energies -809.667136 Eh
Sum of electronic and thermal Enthalpies -809.666192 Eh
Sum of electronic and thermal Free Energies -809.724785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0003 1.1868 1.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8575 -89.8585 -90.4705 0.0002 -0.0001 0.0019

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