GENERAL INFO

Title: /Water/TS_water ch3OTf-br_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32338
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3BrF3O3S
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
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3575.85808456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8406 -1.5256 -10.0999 12.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6532 -89.3758 -161.2907 -3.7919 -15.1992 8.8556

JOB |

Energies

Energy Value Units
SCF Done: -3575.85808456 Eh
Zero-point correction 0.064227 Eh
Thermal correction to Energy 0.075800 Eh
Thermal correction to Enthalpy 0.076745 Eh
Thermal correction to Gibbs Free Energy 0.023028 Eh
Sum of electronic and zero-point Energies -3575.793857 Eh
Sum of electronic and thermal Energies -3575.782284 Eh
Sum of electronic and thermal Enthalpies -3575.781340 Eh
Sum of electronic and thermal Free Energies -3575.835057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8406 -1.5256 -10.0999 12.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6532 -89.3758 -161.2907 -3.7919 -15.1992 8.8556

Report data Creative Commons License
This HTML file Creative Commons License