GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-06-c2-h2o 9b-cptjohnphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/625
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H40BO5PPd
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: -2110.61126625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4243 4.0230 -1.1017 4.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7515 -244.7284 -251.3373 0.0599 -1.5269 -0.1189

JOB |

Energies

Energy Value Units
SCF Done: -2110.61126625 Eh
Zero-point correction 0.646816 Eh
Thermal correction to Energy 0.688144 Eh
Thermal correction to Enthalpy 0.689089 Eh
Thermal correction to Gibbs Free Energy 0.571806 Eh
Sum of electronic and zero-point Energies -2109.964450 Eh
Sum of electronic and thermal Energies -2109.923122 Eh
Sum of electronic and thermal Enthalpies -2109.922178 Eh
Sum of electronic and thermal Free Energies -2110.039460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4243 4.0230 -1.1017 4.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7517 -244.7285 -251.3374 0.0598 -1.5268 -0.1189

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