GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-57-koh-ref 3d-cyjohnphos-57-koh-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1290
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H34O3PPdK
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: -2227.25951553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6706 -2.6976 3.6357 5.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3724 -208.9774 -210.5256 8.7741 9.6051 10.5392

JOB |

Energies

Energy Value Units
SCF Done: -2227.25951553 Eh
Zero-point correction 0.521917 Eh
Thermal correction to Energy 0.554877 Eh
Thermal correction to Enthalpy 0.555821 Eh
Thermal correction to Gibbs Free Energy 0.458015 Eh
Sum of electronic and zero-point Energies -2226.737599 Eh
Sum of electronic and thermal Energies -2226.704639 Eh
Sum of electronic and thermal Enthalpies -2226.703695 Eh
Sum of electronic and thermal Free Energies -2226.801501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6706 -2.6976 3.6356 5.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3725 -208.9776 -210.5257 8.7741 9.6051 10.5391

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