GENERAL INFO

Title: /3b-potol3/3b-potol3-04-ts-c1-c2/3b-potol3-04-ts-c1-c2-opt 3b-potol3-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5079
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: -1992.62851400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3645 -4.9797 2.4222 6.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1409 -237.9177 -228.2775 5.1015 3.5568 8.8744

JOB |

Energies

Energy Value Units
SCF Done: -1992.62851400 Eh
Zero-point correction 0.543914 Eh
Thermal correction to Energy 0.581312 Eh
Thermal correction to Enthalpy 0.582256 Eh
Thermal correction to Gibbs Free Energy 0.477468 Eh
Sum of electronic and zero-point Energies -1992.084600 Eh
Sum of electronic and thermal Energies -1992.047202 Eh
Sum of electronic and thermal Enthalpies -1992.046258 Eh
Sum of electronic and thermal Free Energies -1992.151046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3644 -4.9797 2.4223 6.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1407 -237.9178 -228.2772 5.1014 3.5568 8.8745

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