GENERAL INFO

Title: /3b-potol3/3b-potol3-12-ts-rxt-t1/3b-potol3-12-ts-rxt-t1-opt 3b-potol3-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5063
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H32BO4PPd
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: -1992.62045895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1401 3.9052 -2.5612 6.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3051 -235.2922 -229.6068 10.6196 -3.2270 -2.4114

JOB |

Energies

Energy Value Units
SCF Done: -1992.62045895 Eh
Zero-point correction 0.543972 Eh
Thermal correction to Energy 0.581656 Eh
Thermal correction to Enthalpy 0.582601 Eh
Thermal correction to Gibbs Free Energy 0.474104 Eh
Sum of electronic and zero-point Energies -1992.076486 Eh
Sum of electronic and thermal Energies -1992.038803 Eh
Sum of electronic and thermal Enthalpies -1992.037858 Eh
Sum of electronic and thermal Free Energies -1992.146355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1401 3.9052 -2.5612 6.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3052 -235.2923 -229.6069 10.6196 -3.2270 -2.4114

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