GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-02-ts-rxt-c1 9f-pcpr3-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/416
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H26BO4PPd
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: -1532.48603619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9967 2.5380 -2.9337 4.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0485 -179.1731 -164.7357 -1.8179 0.4287 3.5912

JOB |

Energies

Energy Value Units
SCF Done: -1532.48603619 Eh
Zero-point correction 0.407706 Eh
Thermal correction to Energy 0.435857 Eh
Thermal correction to Enthalpy 0.436801 Eh
Thermal correction to Gibbs Free Energy 0.349366 Eh
Sum of electronic and zero-point Energies -1532.078330 Eh
Sum of electronic and thermal Energies -1532.050179 Eh
Sum of electronic and thermal Enthalpies -1532.049235 Eh
Sum of electronic and thermal Free Energies -1532.136670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9967 2.5379 -2.9337 4.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0484 -179.1731 -164.7357 -1.8179 0.4288 3.5911

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