GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-54-cw-ref 3d-cyjohnphos-54-cw-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1296
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H35O3PPd
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: -1628.16088282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3702 -1.6519 -3.4227 3.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0909 -204.1868 -192.1376 3.0986 -2.3702 2.0681

JOB |

Energies

Energy Value Units
SCF Done: -1628.16088282 Eh
Zero-point correction 0.533244 Eh
Thermal correction to Energy 0.564295 Eh
Thermal correction to Enthalpy 0.565240 Eh
Thermal correction to Gibbs Free Energy 0.472258 Eh
Sum of electronic and zero-point Energies -1627.627638 Eh
Sum of electronic and thermal Energies -1627.596587 Eh
Sum of electronic and thermal Enthalpies -1627.595643 Eh
Sum of electronic and thermal Free Energies -1627.688625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3702 -1.6519 -3.4227 3.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0910 -204.1868 -192.1376 3.0986 -2.3701 2.0681

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