GENERAL INFO

Title: /3a-pph3/3a-pph3-18-t3-boh3/3a-pph3-18-t3-boh3-opt 3a-pph3-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5183
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H28BO5PPd
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: -1951.25048185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5588 -0.2131 4.9977 6.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3943 -225.5315 -214.1133 2.4417 0.8478 -6.9298

JOB |

Energies

Energy Value Units
SCF Done: -1951.25048185 Eh
Zero-point correction 0.489522 Eh
Thermal correction to Energy 0.525823 Eh
Thermal correction to Enthalpy 0.526767 Eh
Thermal correction to Gibbs Free Energy 0.417269 Eh
Sum of electronic and zero-point Energies -1950.760960 Eh
Sum of electronic and thermal Energies -1950.724659 Eh
Sum of electronic and thermal Enthalpies -1950.723715 Eh
Sum of electronic and thermal Free Energies -1950.833213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5588 -0.2131 4.9977 6.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3941 -225.5314 -214.1132 2.4416 0.8477 -6.9298

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