GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-83-ts-t2-t3-6mps/3x-tbubrettphos-83-ts-t2-t3-6mps-opt 3x-tbubrettphos-83-ts-t2-t3-6mps-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3413
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H64BO8PPd
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: -2692.49164320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0423 -3.1384 -0.9085 6.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4652 -332.5217 -355.5649 -1.4833 -9.4554 7.6039

JOB |

Energies

Energy Value Units
SCF Done: -2692.49164320 Eh
Zero-point correction 0.958071 Eh
Thermal correction to Energy 1.019400 Eh
Thermal correction to Enthalpy 1.020344 Eh
Thermal correction to Gibbs Free Energy 0.865809 Eh
Sum of electronic and zero-point Energies -2691.533572 Eh
Sum of electronic and thermal Energies -2691.472243 Eh
Sum of electronic and thermal Enthalpies -2691.471299 Eh
Sum of electronic and thermal Free Energies -2691.625834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0423 -3.1383 -0.9084 6.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4651 -332.5218 -355.5649 -1.4830 -9.4553 7.6039

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