GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-41-p1-boh3 9d-mejohnphos-41-p1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/485
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H41BO4P2Pd
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: -2605.45733888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1393 0.5589 -7.1402 7.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.5249 -277.7423 -314.8869 -4.7183 -8.6712 -2.5068

JOB |

Energies

Energy Value Units
SCF Done: -2605.45733888 Eh
Zero-point correction 0.683453 Eh
Thermal correction to Energy 0.730764 Eh
Thermal correction to Enthalpy 0.731708 Eh
Thermal correction to Gibbs Free Energy 0.602150 Eh
Sum of electronic and zero-point Energies -2604.773886 Eh
Sum of electronic and thermal Energies -2604.726575 Eh
Sum of electronic and thermal Enthalpies -2604.725631 Eh
Sum of electronic and thermal Free Energies -2604.855189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1393 0.5589 -7.1402 7.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.5255 -277.7425 -314.8870 -4.7184 -8.6715 -2.5068

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