GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-10-ts-c3-c4/3l-phdavephos-10-ts-c3-c4-opt 3l-phdavephos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4351
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H34NO2PPd
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: -2063.49039862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4784 4.1648 1.5605 4.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7288 -259.6364 -248.5275 -0.5695 -0.7857 -5.0130

JOB |

Energies

Energy Value Units
SCF Done: -2063.49039862 Eh
Zero-point correction 0.584338 Eh
Thermal correction to Energy 0.623192 Eh
Thermal correction to Enthalpy 0.624136 Eh
Thermal correction to Gibbs Free Energy 0.513335 Eh
Sum of electronic and zero-point Energies -2062.906061 Eh
Sum of electronic and thermal Energies -2062.867207 Eh
Sum of electronic and thermal Enthalpies -2062.866263 Eh
Sum of electronic and thermal Free Energies -2062.977064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4784 4.1648 1.5605 4.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7289 -259.6364 -248.5276 -0.5695 -0.7857 -5.0130

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