GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-19-t3 9b-cptjohnphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/599
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: -1858.52460241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1546 3.0870 1.0401 4.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7218 -221.9612 -239.5734 -2.1746 3.5246 -0.7368

JOB |

Energies

Energy Value Units
SCF Done: -1858.52460241 Eh
Zero-point correction 0.597064 Eh
Thermal correction to Energy 0.633096 Eh
Thermal correction to Enthalpy 0.634041 Eh
Thermal correction to Gibbs Free Energy 0.527706 Eh
Sum of electronic and zero-point Energies -1857.927538 Eh
Sum of electronic and thermal Energies -1857.891506 Eh
Sum of electronic and thermal Enthalpies -1857.890562 Eh
Sum of electronic and thermal Free Energies -1857.996896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1546 3.0870 1.0401 4.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7216 -221.9612 -239.5735 -2.1747 3.5246 -0.7367

Report data Creative Commons License
This HTML file Creative Commons License