GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-10-ts-c3-c4/3w-tbuxphos-10-ts-c3-c4-opt 3w-tbuxphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3637
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H55O2PPd
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: -2135.50209872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7861 2.2089 -3.7762 4.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.7781 -275.3229 -286.0194 -2.0712 -3.4857 4.7904

JOB |

Energies

Energy Value Units
SCF Done: -2135.50209872 Eh
Zero-point correction 0.820059 Eh
Thermal correction to Energy 0.869006 Eh
Thermal correction to Enthalpy 0.869950 Eh
Thermal correction to Gibbs Free Energy 0.741582 Eh
Sum of electronic and zero-point Energies -2134.682040 Eh
Sum of electronic and thermal Energies -2134.633093 Eh
Sum of electronic and thermal Enthalpies -2134.632149 Eh
Sum of electronic and thermal Free Energies -2134.760517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7862 2.2089 -3.7762 4.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.7779 -275.3229 -286.0194 -2.0711 -3.4857 4.7904

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