GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-41-p1-boh3 3a-iprjohnphos-41-p1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2520
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: -2919.27981777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2839 6.5842 -0.5583 8.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.9606 -350.6881 -334.0599 -10.7590 -4.2950 -1.1448

JOB |

Energies

Energy Value Units
SCF Done: -2919.27981777 Eh
Zero-point correction 0.905774 Eh
Thermal correction to Energy 0.964037 Eh
Thermal correction to Enthalpy 0.964981 Eh
Thermal correction to Gibbs Free Energy 0.813461 Eh
Sum of electronic and zero-point Energies -2918.374044 Eh
Sum of electronic and thermal Energies -2918.315781 Eh
Sum of electronic and thermal Enthalpies -2918.314837 Eh
Sum of electronic and thermal Free Energies -2918.466357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2839 6.5842 -0.5583 8.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.9606 -350.6881 -334.0599 -10.7590 -4.2950 -1.1448

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