GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-42-p1 9b-cptjohnphos-42-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2123
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C54H62OP2Pd
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: -2976.29648544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6499 4.6568 1.0359 5.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.0214 -370.3065 -359.5659 1.7037 -3.5788 -2.8635

JOB |

Energies

Energy Value Units
SCF Done: -2976.29648544 Eh
Zero-point correction 0.998525 Eh
Thermal correction to Energy 1.055154 Eh
Thermal correction to Enthalpy 1.056098 Eh
Thermal correction to Gibbs Free Energy 0.905604 Eh
Sum of electronic and zero-point Energies -2975.297960 Eh
Sum of electronic and thermal Energies -2975.241331 Eh
Sum of electronic and thermal Enthalpies -2975.240387 Eh
Sum of electronic and thermal Free Energies -2975.390882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6499 4.6568 1.0359 5.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.0213 -370.3064 -359.5659 1.7037 -3.5787 -2.8635

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