GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-30-ts-t2-xb 3o-tbubrettphos-30-ts-t2-xb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2249
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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: -2539.89890347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6472 5.2113 -1.2604 7.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.9819 -318.7935 -315.0051 14.3532 2.0700 -12.1167

JOB |

Energies

Energy Value Units
SCF Done: -2539.89890347 Eh
Zero-point correction 0.911440 Eh
Thermal correction to Energy 0.969296 Eh
Thermal correction to Enthalpy 0.970241 Eh
Thermal correction to Gibbs Free Energy 0.823104 Eh
Sum of electronic and zero-point Energies -2538.987464 Eh
Sum of electronic and thermal Energies -2538.929607 Eh
Sum of electronic and thermal Enthalpies -2538.928663 Eh
Sum of electronic and thermal Free Energies -2539.075799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6472 5.2113 -1.2604 7.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.9814 -318.7935 -315.0051 14.3532 2.0702 -12.1166

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