GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-16-t2-h2o 9b-cptjohnphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/605
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: -2110.57928995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8845 1.5840 3.1133 4.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0259 -246.5229 -252.8969 -3.4254 -9.0670 9.9958

JOB |

Energies

Energy Value Units
SCF Done: -2110.57928995 Eh
Zero-point correction 0.645518 Eh
Thermal correction to Energy 0.687386 Eh
Thermal correction to Enthalpy 0.688331 Eh
Thermal correction to Gibbs Free Energy 0.569581 Eh
Sum of electronic and zero-point Energies -2109.933772 Eh
Sum of electronic and thermal Energies -2109.891904 Eh
Sum of electronic and thermal Enthalpies -2109.890959 Eh
Sum of electronic and thermal Free Energies -2110.009709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8845 1.5840 3.1133 4.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0258 -246.5228 -252.8969 -3.4255 -9.0671 9.9958

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