GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-02-ts-rxt-c1/9d-mejohnphos-02-ts-rxt-c1-opt 9d-mejohnphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3049
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H26BO4PPd
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: -1722.76568158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3974 4.2935 -1.8467 5.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7146 -200.4537 -179.5791 3.6452 2.0408 2.9714

JOB |

Energies

Energy Value Units
SCF Done: -1722.76568158 Eh
Zero-point correction 0.436844 Eh
Thermal correction to Energy 0.468304 Eh
Thermal correction to Enthalpy 0.469249 Eh
Thermal correction to Gibbs Free Energy 0.374117 Eh
Sum of electronic and zero-point Energies -1722.328838 Eh
Sum of electronic and thermal Energies -1722.297377 Eh
Sum of electronic and thermal Enthalpies -1722.296433 Eh
Sum of electronic and thermal Free Energies -1722.391564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3975 4.2935 -1.8467 5.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7147 -200.4537 -179.5790 3.6451 2.0408 2.9713

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