GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-17-ts-t2-t3/3aa-adbrettphos-17-ts-t2-t3-opt 3aa-adbrettphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5117
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: -3079.86731010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0924 3.1263 -3.1121 5.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.8263 -400.1047 -378.1791 14.6224 2.3864 -18.7430

JOB |

Energies

Energy Value Units
SCF Done: -3079.86731010 Eh
Zero-point correction 1.153008 Eh
Thermal correction to Energy 1.217989 Eh
Thermal correction to Enthalpy 1.218933 Eh
Thermal correction to Gibbs Free Energy 1.055873 Eh
Sum of electronic and zero-point Energies -3078.714302 Eh
Sum of electronic and thermal Energies -3078.649321 Eh
Sum of electronic and thermal Enthalpies -3078.648377 Eh
Sum of electronic and thermal Free Energies -3078.811437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0924 3.1262 -3.1121 5.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.8264 -400.1048 -378.1790 14.6225 2.3865 -18.7428

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