GENERAL INFO

Title: /3b-potol3/3b-potol3-05-c2/3b-potol3-05-c2-opt 3b-potol3-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5077
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: -1992.68219468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4993 -5.1116 -0.1064 5.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.5071 -248.4233 -225.7127 -1.1803 4.2893 4.0653

JOB |

Energies

Energy Value Units
SCF Done: -1992.68219468 Eh
Zero-point correction 0.545801 Eh
Thermal correction to Energy 0.583645 Eh
Thermal correction to Enthalpy 0.584589 Eh
Thermal correction to Gibbs Free Energy 0.476055 Eh
Sum of electronic and zero-point Energies -1992.136394 Eh
Sum of electronic and thermal Energies -1992.098550 Eh
Sum of electronic and thermal Enthalpies -1992.097606 Eh
Sum of electronic and thermal Free Energies -1992.206140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4993 -5.1116 -0.1064 5.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.5071 -248.4234 -225.7127 -1.1804 4.2894 4.0653

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