GENERAL INFO

Title: /3b-potol3/3b-potol3-23-ts-c5-c6/3b-potol3-23-ts-c5-c6-opt 3b-potol3-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5041
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: -2068.93346002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0206 5.2947 -0.2350 5.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5357 -246.2509 -243.3688 -6.3471 5.5091 -1.0630

JOB |

Energies

Energy Value Units
SCF Done: -2068.93346002 Eh
Zero-point correction 0.564699 Eh
Thermal correction to Energy 0.604555 Eh
Thermal correction to Enthalpy 0.605500 Eh
Thermal correction to Gibbs Free Energy 0.493042 Eh
Sum of electronic and zero-point Energies -2068.368761 Eh
Sum of electronic and thermal Energies -2068.328905 Eh
Sum of electronic and thermal Enthalpies -2068.327961 Eh
Sum of electronic and thermal Free Energies -2068.440418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0206 5.2947 -0.2349 5.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5357 -246.2510 -243.3689 -6.3471 5.5091 -1.0630

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