GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-21-t4 9b-cptjohnphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/595
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H37O2PPd
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: -1858.53042857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1017 0.1278 -0.8341 1.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2815 -222.5910 -242.0734 1.1483 5.7924 -5.8174

JOB |

Energies

Energy Value Units
SCF Done: -1858.53042857 Eh
Zero-point correction 0.596344 Eh
Thermal correction to Energy 0.632454 Eh
Thermal correction to Enthalpy 0.633399 Eh
Thermal correction to Gibbs Free Energy 0.527572 Eh
Sum of electronic and zero-point Energies -1857.934084 Eh
Sum of electronic and thermal Energies -1857.897974 Eh
Sum of electronic and thermal Enthalpies -1857.897030 Eh
Sum of electronic and thermal Free Energies -1858.002857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1018 0.1278 -0.8340 1.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2821 -222.5911 -242.0735 1.1482 5.7922 -5.8175

Report data Creative Commons License
This HTML file Creative Commons License