GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-14-ts-t1-t2 3o-tbubrettphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2265
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: -2539.88807043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6241 1.6283 -1.4930 6.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.8624 -311.4217 -329.1959 -0.5130 -0.0438 -9.7264

JOB |

Energies

Energy Value Units
SCF Done: -2539.88807043 Eh
Zero-point correction 0.910597 Eh
Thermal correction to Energy 0.968120 Eh
Thermal correction to Enthalpy 0.969064 Eh
Thermal correction to Gibbs Free Energy 0.824234 Eh
Sum of electronic and zero-point Energies -2538.977473 Eh
Sum of electronic and thermal Energies -2538.919951 Eh
Sum of electronic and thermal Enthalpies -2538.919007 Eh
Sum of electronic and thermal Free Energies -2539.063837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6242 1.6283 -1.4930 6.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.8629 -311.4219 -329.1960 -0.5130 -0.0438 -9.7264

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