GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-32-ts-xb-t3 3n-tbuxphos-32-ts-xb-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2293
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: -2135.52591325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9909 3.0075 -0.2656 3.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.7577 -286.8063 -283.0556 -0.9087 0.9294 -4.4296

JOB |

Energies

Energy Value Units
SCF Done: -2135.52591325 Eh
Zero-point correction 0.823434 Eh
Thermal correction to Energy 0.873091 Eh
Thermal correction to Enthalpy 0.874035 Eh
Thermal correction to Gibbs Free Energy 0.745436 Eh
Sum of electronic and zero-point Energies -2134.702479 Eh
Sum of electronic and thermal Energies -2134.652823 Eh
Sum of electronic and thermal Enthalpies -2134.651878 Eh
Sum of electronic and thermal Free Energies -2134.780477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9909 3.0075 -0.2656 3.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.7576 -286.8062 -283.0555 -0.9086 0.9294 -4.4296

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