GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-84-lig 9f-pcpr3-84-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/363
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C9H15P
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: -692.274983511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0001 1.2264 1.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9213 -68.9206 -68.8129 -0.0002 -0.0007 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -692.274983511 Eh
Zero-point correction 0.210401 Eh
Thermal correction to Energy 0.222160 Eh
Thermal correction to Enthalpy 0.223105 Eh
Thermal correction to Gibbs Free Energy 0.171679 Eh
Sum of electronic and zero-point Energies -692.064582 Eh
Sum of electronic and thermal Energies -692.052823 Eh
Sum of electronic and thermal Enthalpies -692.051879 Eh
Sum of electronic and thermal Free Energies -692.103304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0001 1.2264 1.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9213 -68.9206 -68.8129 -0.0002 -0.0007 -0.0012

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