GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-04-ts-c1-c2/3d-pcpt3-04-ts-c1-c2-opt 3d-pcpt3-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4957
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H38BO4PPd
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: -1767.99085559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3824 -3.6115 -3.8614 5.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9525 -213.5299 -209.1722 4.4542 -2.5734 -4.9561

JOB |

Energies

Energy Value Units
SCF Done: -1767.99085559 Eh
Zero-point correction 0.580237 Eh
Thermal correction to Energy 0.614444 Eh
Thermal correction to Enthalpy 0.615388 Eh
Thermal correction to Gibbs Free Energy 0.515814 Eh
Sum of electronic and zero-point Energies -1767.410619 Eh
Sum of electronic and thermal Energies -1767.376411 Eh
Sum of electronic and thermal Enthalpies -1767.375467 Eh
Sum of electronic and thermal Free Energies -1767.475041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3824 -3.6116 -3.8614 5.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9523 -213.5300 -209.1722 4.4542 -2.5733 -4.9560

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