GENERAL INFO

Title: /3s-brettphos/3s-brettphos-12-ts-rxt-t1/3s-brettphos-12-ts-rxt-t1-opt 3s-brettphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3903
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
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: -2694.46543964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2474 3.9168 1.2470 9.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.7834 -330.4200 -353.5976 -4.0845 3.7426 4.6317

JOB |

Energies

Energy Value Units
SCF Done: -2694.46543964 Eh
Zero-point correction 0.986987 Eh
Thermal correction to Energy 1.045111 Eh
Thermal correction to Enthalpy 1.046055 Eh
Thermal correction to Gibbs Free Energy 0.897120 Eh
Sum of electronic and zero-point Energies -2693.478453 Eh
Sum of electronic and thermal Energies -2693.420328 Eh
Sum of electronic and thermal Enthalpies -2693.419384 Eh
Sum of electronic and thermal Free Energies -2693.568320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2474 3.9168 1.2471 9.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.7828 -330.4200 -353.5975 -4.0846 3.7430 4.6316

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