GENERAL INFO

Title: /3s-brettphos/3s-brettphos-23-ts-c5-c6/3s-brettphos-23-ts-c5-c6-opt 3s-brettphos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3881
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H66BO7PPd
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: -2770.76844349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9981 2.9857 -2.3567 5.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.5775 -341.7668 -339.9512 19.9633 -1.6813 8.8948

JOB |

Energies

Energy Value Units
SCF Done: -2770.76844349 Eh
Zero-point correction 1.007069 Eh
Thermal correction to Energy 1.067962 Eh
Thermal correction to Enthalpy 1.068906 Eh
Thermal correction to Gibbs Free Energy 0.913134 Eh
Sum of electronic and zero-point Energies -2769.761374 Eh
Sum of electronic and thermal Energies -2769.700482 Eh
Sum of electronic and thermal Enthalpies -2769.699537 Eh
Sum of electronic and thermal Free Energies -2769.855310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9981 2.9858 -2.3567 5.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.5773 -341.7666 -339.9511 19.9636 -1.6812 8.8949

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