GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-69-t4-boh3/3y-me4tbuxphos-69-t4-boh3-opt 3y-me4tbuxphos-69-t4-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3321
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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: -2544.51953877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6330 1.3782 -0.5952 6.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.0746 -325.4725 -334.9807 -11.1898 -6.7520 -5.0057

JOB |

Energies

Energy Value Units
SCF Done: -2544.51953877 Eh
Zero-point correction 0.983098 Eh
Thermal correction to Energy 1.044111 Eh
Thermal correction to Enthalpy 1.045055 Eh
Thermal correction to Gibbs Free Energy 0.891379 Eh
Sum of electronic and zero-point Energies -2543.536441 Eh
Sum of electronic and thermal Energies -2543.475428 Eh
Sum of electronic and thermal Enthalpies -2543.474484 Eh
Sum of electronic and thermal Free Energies -2543.628160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6330 1.3782 -0.5952 6.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.0745 -325.4724 -334.9805 -11.1896 -6.7520 -5.0058

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