GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-20-ts-t3-t4 3o-tbubrettphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2259
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H59O4PPd
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: -2364.14029125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0928 1.6241 -0.9005 5.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.6376 -299.4366 -312.7163 -2.7295 -2.7248 -10.8829

JOB |

Energies

Energy Value Units
SCF Done: -2364.14029125 Eh
Zero-point correction 0.883053 Eh
Thermal correction to Energy 0.937179 Eh
Thermal correction to Enthalpy 0.938123 Eh
Thermal correction to Gibbs Free Energy 0.799330 Eh
Sum of electronic and zero-point Energies -2363.257238 Eh
Sum of electronic and thermal Energies -2363.203112 Eh
Sum of electronic and thermal Enthalpies -2363.202168 Eh
Sum of electronic and thermal Free Energies -2363.340961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0928 1.6241 -0.9005 5.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.6376 -299.4365 -312.7163 -2.7296 -2.7248 -10.8828

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