GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-43-t3-lig 3d-cyjohnphos-43-t3-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2498
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C58H72O2P2Pd
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: -3209.53962899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5437 3.1163 -2.5004 4.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.5868 -398.9287 -397.0449 -1.1769 6.6964 1.5896

JOB |

Energies

Energy Value Units
SCF Done: -3209.53962899 Eh
Zero-point correction 1.135831 Eh
Thermal correction to Energy 1.198804 Eh
Thermal correction to Enthalpy 1.199748 Eh
Thermal correction to Gibbs Free Energy 1.034681 Eh
Sum of electronic and zero-point Energies -3208.403798 Eh
Sum of electronic and thermal Energies -3208.340825 Eh
Sum of electronic and thermal Enthalpies -3208.339881 Eh
Sum of electronic and thermal Free Energies -3208.504948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5437 3.1163 -2.5004 4.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.5869 -398.9285 -397.0448 -1.1769 6.6965 1.5896

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