GENERAL INFO

Title: /3e-pcy3/3e-pcy3-23-ts-c5-c6/3e-pcy3-23-ts-c5-c6-opt 3e-pcy3-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4851
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H46BO5PPd
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: -1962.02221298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1500 3.5825 -3.7378 5.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4353 -247.5047 -236.4047 -6.9171 5.6654 0.2150

JOB |

Energies

Energy Value Units
SCF Done: -1962.02221298 Eh
Zero-point correction 0.687287 Eh
Thermal correction to Energy 0.726037 Eh
Thermal correction to Enthalpy 0.726981 Eh
Thermal correction to Gibbs Free Energy 0.617509 Eh
Sum of electronic and zero-point Energies -1961.334926 Eh
Sum of electronic and thermal Energies -1961.296176 Eh
Sum of electronic and thermal Enthalpies -1961.295232 Eh
Sum of electronic and thermal Free Energies -1961.404704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1501 3.5825 -3.7378 5.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4349 -247.5046 -236.4047 -6.9172 5.6654 0.2149

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