GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-23-ts-c5-c6/3d-pcpt3-23-ts-c5-c6-opt 3d-pcpt3-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4919
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H40BO5PPd
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: -1844.30091852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1365 -4.2290 -0.9356 5.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5632 -218.3542 -218.7303 4.6923 -3.7110 -8.6858

JOB |

Energies

Energy Value Units
SCF Done: -1844.30091852 Eh
Zero-point correction 0.601741 Eh
Thermal correction to Energy 0.637732 Eh
Thermal correction to Enthalpy 0.638676 Eh
Thermal correction to Gibbs Free Energy 0.533926 Eh
Sum of electronic and zero-point Energies -1843.699178 Eh
Sum of electronic and thermal Energies -1843.663187 Eh
Sum of electronic and thermal Enthalpies -1843.662243 Eh
Sum of electronic and thermal Free Energies -1843.766992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1365 -4.2290 -0.9357 5.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5631 -218.3541 -218.7303 4.6924 -3.7110 -8.6858

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