GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-42-p1 3a-iprjohnphos-42-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2519
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H54OP2Pd
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: -2667.22447927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7915 3.4446 -3.1552 6.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.0837 -322.1497 -319.4762 -3.0440 -1.3961 10.7951

JOB |

Energies

Energy Value Units
SCF Done: -2667.22447927 Eh
Zero-point correction 0.854597 Eh
Thermal correction to Energy 0.907526 Eh
Thermal correction to Enthalpy 0.908470 Eh
Thermal correction to Gibbs Free Energy 0.770019 Eh
Sum of electronic and zero-point Energies -2666.369882 Eh
Sum of electronic and thermal Energies -2666.316953 Eh
Sum of electronic and thermal Enthalpies -2666.316009 Eh
Sum of electronic and thermal Free Energies -2666.454460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7915 3.4446 -3.1552 6.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.0837 -322.1498 -319.4763 -3.0440 -1.3961 10.7951

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