GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-21-t4/3d-pcpt3-21-t4-opt 3d-pcpt3-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4923
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H37O2PPd
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: -1592.27080682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6498 0.0793 0.9253 1.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5532 -192.4676 -195.6791 8.8045 -5.6141 6.6297

JOB |

Energies

Energy Value Units
SCF Done: -1592.27080682 Eh
Zero-point correction 0.556624 Eh
Thermal correction to Energy 0.588183 Eh
Thermal correction to Enthalpy 0.589127 Eh
Thermal correction to Gibbs Free Energy 0.492275 Eh
Sum of electronic and zero-point Energies -1591.714183 Eh
Sum of electronic and thermal Energies -1591.682624 Eh
Sum of electronic and thermal Enthalpies -1591.681680 Eh
Sum of electronic and thermal Free Energies -1591.778532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6498 0.0793 0.9253 1.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5532 -192.4675 -195.6791 8.8046 -5.6141 6.6297

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