GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-02-ts-rxt-c1 9e-pcbu3-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/470
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H32BO4PPd
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: -1650.19591659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6442 -4.1726 -0.2098 4.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5385 -191.1058 -184.8125 -8.1206 2.6563 4.6754

JOB |

Energies

Energy Value Units
SCF Done: -1650.19591659 Eh
Zero-point correction 0.492997 Eh
Thermal correction to Energy 0.524370 Eh
Thermal correction to Enthalpy 0.525314 Eh
Thermal correction to Gibbs Free Energy 0.430228 Eh
Sum of electronic and zero-point Energies -1649.702920 Eh
Sum of electronic and thermal Energies -1649.671547 Eh
Sum of electronic and thermal Enthalpies -1649.670603 Eh
Sum of electronic and thermal Free Energies -1649.765689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6443 -4.1725 -0.2098 4.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5387 -191.1058 -184.8125 -8.1205 2.6562 4.6755

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