GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-36-ts-rxt-yb/3j-iprjohnphos-36-ts-rxt-yb-opt 3j-iprjohnphos-36-ts-rxt-yb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4447
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H36BO5PPd
Calculation type: Geometry optimization TS
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: -1956.01238120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7967 1.1809 2.2468 4.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5823 -232.6474 -229.4365 -0.1771 -5.5868 2.2936

JOB |

Energies

Energy Value Units
SCF Done: -1956.01238120 Eh
Zero-point correction 0.574310 Eh
Thermal correction to Energy 0.613003 Eh
Thermal correction to Enthalpy 0.613947 Eh
Thermal correction to Gibbs Free Energy 0.504651 Eh
Sum of electronic and zero-point Energies -1955.438071 Eh
Sum of electronic and thermal Energies -1955.399378 Eh
Sum of electronic and thermal Enthalpies -1955.398434 Eh
Sum of electronic and thermal Free Energies -1955.507730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7967 1.1808 2.2468 4.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5829 -232.6476 -229.4366 -0.1771 -5.5867 2.2936

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