GENERAL INFO

Title: /2c-pph3/2c-pph3-01-rxt 2c-pph3-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2099
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H26BO4PPd
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: -1874.92461123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8670 -2.5735 1.3271 4.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4418 -212.4437 -212.4157 1.2389 0.6450 -2.2806

JOB |

Energies

Energy Value Units
SCF Done: -1874.92461123 Eh
Zero-point correction 0.464842 Eh
Thermal correction to Energy 0.498142 Eh
Thermal correction to Enthalpy 0.499086 Eh
Thermal correction to Gibbs Free Energy 0.397986 Eh
Sum of electronic and zero-point Energies -1874.459769 Eh
Sum of electronic and thermal Energies -1874.426469 Eh
Sum of electronic and thermal Enthalpies -1874.425525 Eh
Sum of electronic and thermal Free Energies -1874.526625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8671 -2.5735 1.3271 4.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4419 -212.4438 -212.4157 1.2389 0.6450 -2.2806

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