GENERAL INFO

Title: /3b-potol3/3b-potol3-01-rxt/3b-potol3-01-rxt-opt 3b-potol3-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5085
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: -1992.63288879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5018 1.9579 1.1741 4.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.7838 -229.6355 -231.4405 7.5959 0.0668 -3.4809

JOB |

Energies

Energy Value Units
SCF Done: -1992.63288879 Eh
Zero-point correction 0.545060 Eh
Thermal correction to Energy 0.583086 Eh
Thermal correction to Enthalpy 0.584030 Eh
Thermal correction to Gibbs Free Energy 0.474958 Eh
Sum of electronic and zero-point Energies -1992.087829 Eh
Sum of electronic and thermal Energies -1992.049803 Eh
Sum of electronic and thermal Enthalpies -1992.048859 Eh
Sum of electronic and thermal Free Energies -1992.157930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5018 1.9579 1.1741 4.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.7839 -229.6355 -231.4406 7.5959 0.0668 -3.4810

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