GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-25-ts-t5-t6 3o-tbubrettphos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2254
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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: -2616.17787456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1764 1.6341 0.1365 4.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.6874 -304.8067 -338.4072 6.9326 -1.6574 -5.2345

JOB |

Energies

Energy Value Units
SCF Done: -2616.17787456 Eh
Zero-point correction 0.931708 Eh
Thermal correction to Energy 0.991657 Eh
Thermal correction to Enthalpy 0.992602 Eh
Thermal correction to Gibbs Free Energy 0.840508 Eh
Sum of electronic and zero-point Energies -2615.246166 Eh
Sum of electronic and thermal Energies -2615.186217 Eh
Sum of electronic and thermal Enthalpies -2615.185273 Eh
Sum of electronic and thermal Free Energies -2615.337367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1764 1.6342 0.1365 4.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.6876 -304.8070 -338.4072 6.9325 -1.6575 -5.2345

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