GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-39-t2-lig 9b-cptjohnphos-39-t2-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2126
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C54H65BO4P2Pd
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: -3228.33729356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3952 5.0684 -1.0238 5.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.0039 -398.5069 -380.7692 -2.5146 0.8920 5.2870

JOB |

Energies

Energy Value Units
SCF Done: -3228.33729356 Eh
Zero-point correction 1.046080 Eh
Thermal correction to Energy 1.108676 Eh
Thermal correction to Enthalpy 1.109620 Eh
Thermal correction to Gibbs Free Energy 0.944503 Eh
Sum of electronic and zero-point Energies -3227.291214 Eh
Sum of electronic and thermal Energies -3227.228618 Eh
Sum of electronic and thermal Enthalpies -3227.227674 Eh
Sum of electronic and thermal Free Energies -3227.392790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3952 5.0684 -1.0237 5.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.0043 -398.5070 -380.7694 -2.5146 0.8920 5.2869

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