GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-61-ts-t3rh-t3ob 3o-tbubrettphos-61-ts-t3rh-t3ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2243
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: -2539.90507817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4532 -2.3238 4.6536 5.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.0812 -328.8678 -289.2156 -6.2433 15.5400 -1.5890

JOB |

Energies

Energy Value Units
SCF Done: -2539.90507817 Eh
Zero-point correction 0.912578 Eh
Thermal correction to Energy 0.969942 Eh
Thermal correction to Enthalpy 0.970886 Eh
Thermal correction to Gibbs Free Energy 0.823792 Eh
Sum of electronic and zero-point Energies -2538.992500 Eh
Sum of electronic and thermal Energies -2538.935137 Eh
Sum of electronic and thermal Enthalpies -2538.934192 Eh
Sum of electronic and thermal Free Energies -2539.081286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4532 -2.3238 4.6536 5.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.0812 -328.8678 -289.2154 -6.2434 15.5399 -1.5890

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