GENERAL INFO

Title: /3b-potol3/3b-potol3-25-ts-t5-t6/3b-potol3-25-ts-t5-t6-opt 3b-potol3-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5037
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H34BO5PPd
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: -2068.92369098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5971 0.4237 0.1619 2.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5474 -245.2211 -233.5241 1.5434 2.2971 7.8750

JOB |

Energies

Energy Value Units
SCF Done: -2068.92369098 Eh
Zero-point correction 0.564128 Eh
Thermal correction to Energy 0.604515 Eh
Thermal correction to Enthalpy 0.605459 Eh
Thermal correction to Gibbs Free Energy 0.490434 Eh
Sum of electronic and zero-point Energies -2068.359563 Eh
Sum of electronic and thermal Energies -2068.319176 Eh
Sum of electronic and thermal Enthalpies -2068.318232 Eh
Sum of electronic and thermal Free Energies -2068.433257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5971 0.4237 0.1619 2.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5476 -245.2210 -233.5240 1.5434 2.2970 7.8750

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