GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-80-ts-t5ob-t6ob-6mps/3x-tbubrettphos-80-ts-t5ob-t6ob-6mps-opt 3x-tbubrettphos-80-ts-t5ob-t6ob-6mps-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3419
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H56BO8PPd
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: -2307.35927605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8440 -2.3237 -2.8377 6.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7597 -265.5605 -283.0165 0.1004 8.4646 1.8827

JOB |

Energies

Energy Value Units
SCF Done: -2307.35927605 Eh
Zero-point correction 0.813880 Eh
Thermal correction to Energy 0.865907 Eh
Thermal correction to Enthalpy 0.866851 Eh
Thermal correction to Gibbs Free Energy 0.734285 Eh
Sum of electronic and zero-point Energies -2306.545396 Eh
Sum of electronic and thermal Energies -2306.493369 Eh
Sum of electronic and thermal Enthalpies -2306.492425 Eh
Sum of electronic and thermal Free Energies -2306.624991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8440 -2.3237 -2.8377 6.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7597 -265.5605 -283.0166 0.1004 8.4646 1.8827

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