GENERAL INFO

Title: /3r-xphos/3r-xphos-12-ts-rxt-t1/3r-xphos-12-ts-rxt-t1-opt 3r-xphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3969
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H60BO4PPd
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: -2465.83602764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9793 3.4834 3.7348 7.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.0714 -324.8615 -321.3873 -2.2868 5.5807 -1.9322

JOB |

Energies

Energy Value Units
SCF Done: -2465.83602764 Eh
Zero-point correction 0.924252 Eh
Thermal correction to Energy 0.976943 Eh
Thermal correction to Enthalpy 0.977888 Eh
Thermal correction to Gibbs Free Energy 0.840148 Eh
Sum of electronic and zero-point Energies -2464.911775 Eh
Sum of electronic and thermal Energies -2464.859084 Eh
Sum of electronic and thermal Enthalpies -2464.858140 Eh
Sum of electronic and thermal Free Energies -2464.995880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9794 3.4835 3.7347 7.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.0716 -324.8615 -321.3872 -2.2866 5.5804 -1.9321

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