GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-01-rxt/3j-iprjohnphos-01-rxt-opt 3j-iprjohnphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4503
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H34BO4PPd
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: -1879.72528986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2952 -1.8056 1.9324 5.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8144 -212.6135 -222.7722 2.1051 7.9393 -3.5415

JOB |

Energies

Energy Value Units
SCF Done: -1879.72528986 Eh
Zero-point correction 0.549478 Eh
Thermal correction to Energy 0.586427 Eh
Thermal correction to Enthalpy 0.587371 Eh
Thermal correction to Gibbs Free Energy 0.481256 Eh
Sum of electronic and zero-point Energies -1879.175812 Eh
Sum of electronic and thermal Energies -1879.138863 Eh
Sum of electronic and thermal Enthalpies -1879.137918 Eh
Sum of electronic and thermal Free Energies -1879.244034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2952 -1.8056 1.9324 5.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8142 -212.6131 -222.7721 2.1051 7.9395 -3.5416

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