GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-83-ts-t2-t3-6mps/3w-tbuxphos-83-ts-t2-t3-6mps-opt 3w-tbuxphos-83-ts-t2-t3-6mps-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3533
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H60BO6PPd
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: -2463.87508110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0476 -1.7742 -0.4988 2.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9033 -311.1399 -331.7927 -6.6998 -9.5092 1.2550

JOB |

Energies

Energy Value Units
SCF Done: -2463.87508110 Eh
Zero-point correction 0.895891 Eh
Thermal correction to Energy 0.951541 Eh
Thermal correction to Enthalpy 0.952485 Eh
Thermal correction to Gibbs Free Energy 0.810902 Eh
Sum of electronic and zero-point Energies -2462.979190 Eh
Sum of electronic and thermal Energies -2462.923540 Eh
Sum of electronic and thermal Enthalpies -2462.922596 Eh
Sum of electronic and thermal Free Energies -2463.064179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0476 -1.7741 -0.4988 2.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9036 -311.1398 -331.7927 -6.6997 -9.5091 1.2550

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