GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-13-t1/9d-mejohnphos-13-t1-opt 9d-mejohnphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3027
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H26BO4PPd
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: -1722.78974528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5685 1.1976 -0.6912 4.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6646 -190.0240 -189.4149 4.0253 3.4055 2.5173

JOB |

Energies

Energy Value Units
SCF Done: -1722.78974528 Eh
Zero-point correction 0.437584 Eh
Thermal correction to Energy 0.469780 Eh
Thermal correction to Enthalpy 0.470725 Eh
Thermal correction to Gibbs Free Energy 0.373781 Eh
Sum of electronic and zero-point Energies -1722.352161 Eh
Sum of electronic and thermal Energies -1722.319965 Eh
Sum of electronic and thermal Enthalpies -1722.319021 Eh
Sum of electronic and thermal Free Energies -1722.415964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5685 1.1976 -0.6912 4.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6645 -190.0238 -189.4148 4.0252 3.4056 2.5173

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