GENERAL INFO

Title: /3b-phjohnphos/3b-phjohnphos-06-c2-h2o 3b-phjohnphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1463
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H32BO5PPd
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: -2181.89558820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3484 -3.1912 0.7253 4.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5852 -250.3792 -253.5610 1.9762 -3.4738 -0.5874

JOB |

Energies

Energy Value Units
SCF Done: -2181.89558820 Eh
Zero-point correction 0.569067 Eh
Thermal correction to Energy 0.609614 Eh
Thermal correction to Enthalpy 0.610558 Eh
Thermal correction to Gibbs Free Energy 0.493921 Eh
Sum of electronic and zero-point Energies -2181.326521 Eh
Sum of electronic and thermal Energies -2181.285975 Eh
Sum of electronic and thermal Enthalpies -2181.285030 Eh
Sum of electronic and thermal Free Energies -2181.401667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3485 -3.1911 0.7254 4.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5853 -250.3794 -253.5613 1.9761 -3.4740 -0.5873

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