GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-12-ts-rxt-t1/3w-tbuxphos-12-ts-rxt-t1-opt 3w-tbuxphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3633
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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: -2311.24658896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7459 0.5029 -2.5317 6.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.3873 -284.5481 -294.4927 7.5794 2.3170 1.7327

JOB |

Energies

Energy Value Units
SCF Done: -2311.24658896 Eh
Zero-point correction 0.848260 Eh
Thermal correction to Energy 0.900614 Eh
Thermal correction to Enthalpy 0.901558 Eh
Thermal correction to Gibbs Free Energy 0.765553 Eh
Sum of electronic and zero-point Energies -2310.398329 Eh
Sum of electronic and thermal Energies -2310.345975 Eh
Sum of electronic and thermal Enthalpies -2310.345031 Eh
Sum of electronic and thermal Free Energies -2310.481036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7459 0.5029 -2.5316 6.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.3877 -284.5483 -294.4928 7.5796 2.3171 1.7327

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