GENERAL INFO

Title: TSA2b-8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67183
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22BrAuP
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1113.12629470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4533 4.7467 1.0768 5.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0107 -34.2973 -140.3655 -10.0386 -3.9093 -0.3188

JOB |

Energies

Energy Value Units
SCF Done: -1113.12629470 Eh
Zero-point correction 0.333913 Eh
Thermal correction to Energy 0.356665 Eh
Thermal correction to Enthalpy 0.357609 Eh
Thermal correction to Gibbs Free Energy 0.279887 Eh
Sum of electronic and zero-point Energies -1112.792381 Eh
Sum of electronic and thermal Energies -1112.769630 Eh
Sum of electronic and thermal Enthalpies -1112.768686 Eh
Sum of electronic and thermal Free Energies -1112.846408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4532 4.7467 1.0768 5.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0108 -34.2973 -140.3655 -10.0386 -3.9093 -0.3188

Report data Creative Commons License
This HTML file Creative Commons License