GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-39-t2-lig/3j-iprjohnphos-39-t2-lig-opt 3j-iprjohnphos-39-t2-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4441
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H57BO4P2Pd
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: -2919.24706352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0261 2.0400 -2.7421 3.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.6422 -335.6544 -342.9109 -2.1103 -5.7932 5.4116

JOB |

Energies

Energy Value Units
SCF Done: -2919.24706352 Eh
Zero-point correction 0.902519 Eh
Thermal correction to Energy 0.961447 Eh
Thermal correction to Enthalpy 0.962391 Eh
Thermal correction to Gibbs Free Energy 0.808908 Eh
Sum of electronic and zero-point Energies -2918.344545 Eh
Sum of electronic and thermal Energies -2918.285616 Eh
Sum of electronic and thermal Enthalpies -2918.284672 Eh
Sum of electronic and thermal Free Energies -2918.438155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0261 2.0400 -2.7421 3.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.6422 -335.6544 -342.9109 -2.1103 -5.7932 5.4116

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