GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-17-ts-t2-t3/3d-pcpt3-17-ts-t2-t3-opt 3d-pcpt3-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4931
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: -1844.29650136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7935 -0.5708 1.6356 3.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2401 -209.7981 -223.7698 -1.0747 -2.0431 1.7845

JOB |

Energies

Energy Value Units
SCF Done: -1844.29650136 Eh
Zero-point correction 0.604345 Eh
Thermal correction to Energy 0.641925 Eh
Thermal correction to Enthalpy 0.642870 Eh
Thermal correction to Gibbs Free Energy 0.533717 Eh
Sum of electronic and zero-point Energies -1843.692156 Eh
Sum of electronic and thermal Energies -1843.654576 Eh
Sum of electronic and thermal Enthalpies -1843.653632 Eh
Sum of electronic and thermal Free Energies -1843.762784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7935 -0.5708 1.6356 3.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2401 -209.7981 -223.7698 -1.0747 -2.0430 1.7845

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