GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-01-rxt/3w-tbuxphos-01-rxt-opt 3w-tbuxphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3655
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: -2311.28179203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4916 2.7682 -2.3593 5.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.2337 -285.7850 -297.4118 -3.7558 -1.8998 -6.3565

JOB |

Energies

Energy Value Units
SCF Done: -2311.28179203 Eh
Zero-point correction 0.850190 Eh
Thermal correction to Energy 0.902334 Eh
Thermal correction to Enthalpy 0.903278 Eh
Thermal correction to Gibbs Free Energy 0.767427 Eh
Sum of electronic and zero-point Energies -2310.431602 Eh
Sum of electronic and thermal Energies -2310.379458 Eh
Sum of electronic and thermal Enthalpies -2310.378514 Eh
Sum of electronic and thermal Free Energies -2310.514365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4916 2.7682 -2.3594 5.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.2336 -285.7849 -297.4119 -3.7558 -1.8997 -6.3565

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