GENERAL INFO

Title: /3b-potol3/3b-potol3-03-c1/3b-potol3-03-c1-opt 3b-potol3-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5081
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H32BO4PPd
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: -1992.62688052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2154 3.1089 -4.2799 8.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.8085 -228.3804 -229.9070 -10.7401 7.1910 -2.7109

JOB |

Energies

Energy Value Units
SCF Done: -1992.62688052 Eh
Zero-point correction 0.545021 Eh
Thermal correction to Energy 0.582856 Eh
Thermal correction to Enthalpy 0.583800 Eh
Thermal correction to Gibbs Free Energy 0.477588 Eh
Sum of electronic and zero-point Energies -1992.081860 Eh
Sum of electronic and thermal Energies -1992.044025 Eh
Sum of electronic and thermal Enthalpies -1992.043081 Eh
Sum of electronic and thermal Free Energies -1992.149293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2154 3.1089 -4.2799 8.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.8086 -228.3806 -229.9072 -10.7401 7.1910 -2.7110

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