GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-01-rxt 9e-pcbu3-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/472
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H32BO4PPd
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: -1650.21961538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1287 -2.4406 1.3060 4.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1269 -189.0302 -193.5666 0.7040 1.6639 -2.3971

JOB |

Energies

Energy Value Units
SCF Done: -1650.21961538 Eh
Zero-point correction 0.494692 Eh
Thermal correction to Energy 0.526193 Eh
Thermal correction to Enthalpy 0.527137 Eh
Thermal correction to Gibbs Free Energy 0.431450 Eh
Sum of electronic and zero-point Energies -1649.724923 Eh
Sum of electronic and thermal Energies -1649.693422 Eh
Sum of electronic and thermal Enthalpies -1649.692478 Eh
Sum of electronic and thermal Free Energies -1649.788165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1287 -2.4406 1.3060 4.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1269 -189.0302 -193.5665 0.7040 1.6637 -2.3971

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