GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-38-ts-yb-c1/3aa-adbrettphos-38-ts-yb-c1-opt 3aa-adbrettphos-38-ts-yb-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5091
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C53H74BO7PPd
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: -3079.84903204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0038 -3.6463 2.7283 8.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.3647 -395.1358 -371.4662 6.4269 8.0629 -8.6747

JOB |

Energies

Energy Value Units
SCF Done: -3079.84903204 Eh
Zero-point correction 1.153830 Eh
Thermal correction to Energy 1.218056 Eh
Thermal correction to Enthalpy 1.219000 Eh
Thermal correction to Gibbs Free Energy 1.059692 Eh
Sum of electronic and zero-point Energies -3078.695202 Eh
Sum of electronic and thermal Energies -3078.630976 Eh
Sum of electronic and thermal Enthalpies -3078.630032 Eh
Sum of electronic and thermal Free Energies -3078.789340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0037 -3.6462 2.7283 8.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.3648 -395.1359 -371.4669 6.4267 8.0626 -8.6746

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