GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-04-ts-c1-c2/3aa-adbrettphos-04-ts-c1-c2-opt 3aa-adbrettphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5143
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: -3003.54810369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2893 -6.1052 1.7124 6.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.0022 -397.5627 -372.7368 10.4139 2.9936 -14.8390

JOB |

Energies

Energy Value Units
SCF Done: -3003.54810369 Eh
Zero-point correction 1.127490 Eh
Thermal correction to Energy 1.189751 Eh
Thermal correction to Enthalpy 1.190695 Eh
Thermal correction to Gibbs Free Energy 1.035097 Eh
Sum of electronic and zero-point Energies -3002.420613 Eh
Sum of electronic and thermal Energies -3002.358353 Eh
Sum of electronic and thermal Enthalpies -3002.357409 Eh
Sum of electronic and thermal Free Energies -3002.513007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2893 -6.1052 1.7124 6.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.0024 -397.5627 -372.7368 10.4139 2.9935 -14.8390

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