GENERAL INFO

Title: /3a-pph3/3a-pph3-12-ts-rxt-t1/3a-pph3-12-ts-rxt-t1-opt 3a-pph3-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5195
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: -1874.91132147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1004 4.7301 -3.0827 6.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3775 -214.6988 -211.1122 9.2899 3.8147 1.2034

JOB |

Energies

Energy Value Units
SCF Done: -1874.91132147 Eh
Zero-point correction 0.464041 Eh
Thermal correction to Energy 0.496854 Eh
Thermal correction to Enthalpy 0.497799 Eh
Thermal correction to Gibbs Free Energy 0.398393 Eh
Sum of electronic and zero-point Energies -1874.447281 Eh
Sum of electronic and thermal Energies -1874.414467 Eh
Sum of electronic and thermal Enthalpies -1874.413523 Eh
Sum of electronic and thermal Free Energies -1874.512928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1004 4.7300 -3.0828 6.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3774 -214.6988 -211.1123 9.2898 3.8147 1.2034

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