GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-03-c1/3w-tbuxphos-03-c1-opt 3w-tbuxphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3651
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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: -2311.25400487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3816 -5.7511 3.3223 7.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.1202 -294.7105 -299.6786 13.7291 -5.8944 10.3724

JOB |

Energies

Energy Value Units
SCF Done: -2311.25400487 Eh
Zero-point correction 0.848607 Eh
Thermal correction to Energy 0.901402 Eh
Thermal correction to Enthalpy 0.902347 Eh
Thermal correction to Gibbs Free Energy 0.766348 Eh
Sum of electronic and zero-point Energies -2310.405397 Eh
Sum of electronic and thermal Energies -2310.352602 Eh
Sum of electronic and thermal Enthalpies -2310.351658 Eh
Sum of electronic and thermal Free Energies -2310.487657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3816 -5.7511 3.3223 7.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.1201 -294.7105 -299.6786 13.7292 -5.8944 10.3724

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