GENERAL INFO

Title: /3r-adbrettphos/3r-adbrettphos-33-ts-rxt-ya 3r-adbrettphos-33-ts-rxt-ya-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2141
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C53H72BO6PPd
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: -3003.56490225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4483 -5.5818 4.2930 10.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.8036 -379.1433 -382.7616 -0.7017 4.9319 -16.9366

JOB |

Energies

Energy Value Units
SCF Done: -3003.56490225 Eh
Zero-point correction 1.129529 Eh
Thermal correction to Energy 1.190732 Eh
Thermal correction to Enthalpy 1.191677 Eh
Thermal correction to Gibbs Free Energy 1.038334 Eh
Sum of electronic and zero-point Energies -3002.435373 Eh
Sum of electronic and thermal Energies -3002.374170 Eh
Sum of electronic and thermal Enthalpies -3002.373226 Eh
Sum of electronic and thermal Free Energies -3002.526569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4483 -5.5818 4.2930 10.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.8035 -379.1432 -382.7615 -0.7016 4.9319 -16.9366

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