GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-08-c3-boh3/3w-tbuxphos-08-c3-boh3-opt 3w-tbuxphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3641
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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: -2387.61727627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4628 -3.0353 1.5264 3.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.7204 -289.2842 -306.9510 -1.4271 6.5194 0.0331

JOB |

Energies

Energy Value Units
SCF Done: -2387.61727627 Eh
Zero-point correction 0.875245 Eh
Thermal correction to Energy 0.929458 Eh
Thermal correction to Enthalpy 0.930403 Eh
Thermal correction to Gibbs Free Energy 0.791271 Eh
Sum of electronic and zero-point Energies -2386.742031 Eh
Sum of electronic and thermal Energies -2386.687818 Eh
Sum of electronic and thermal Enthalpies -2386.686874 Eh
Sum of electronic and thermal Free Energies -2386.826005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4629 -3.0353 1.5264 3.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.7203 -289.2840 -306.9509 -1.4271 6.5195 0.0331

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