GENERAL INFO

Title: /2c-pph3/2c-pph3-04-ts-c1-c2 2c-pph3-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2093
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H26BO4PPd
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: -1874.91593377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6288 5.6318 0.7164 5.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1316 -220.8659 -200.1407 1.9657 -1.1780 -1.3562

JOB |

Energies

Energy Value Units
SCF Done: -1874.91593377 Eh
Zero-point correction 0.462886 Eh
Thermal correction to Energy 0.496048 Eh
Thermal correction to Enthalpy 0.496992 Eh
Thermal correction to Gibbs Free Energy 0.398434 Eh
Sum of electronic and zero-point Energies -1874.453048 Eh
Sum of electronic and thermal Energies -1874.419886 Eh
Sum of electronic and thermal Enthalpies -1874.418942 Eh
Sum of electronic and thermal Free Energies -1874.517499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6287 5.6318 0.7164 5.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1317 -220.8660 -200.1411 1.9656 -1.1781 -1.3564

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