GENERAL INFO

Title: ch3oTf-o-ts_6311+Gd8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66987
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3F3O4S
Calculation type: Single point Structure
Method(s): - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1076.86395666 Eh
Zero-point correction 0.059533 Eh
Thermal correction to Energy 0.072116 Eh
Thermal correction to Enthalpy 0.073061 Eh
Thermal correction to Gibbs Free Energy 0.017755 Eh
Sum of electronic and zero-point Energies -1076.804424 Eh
Sum of electronic and thermal Energies -1076.791840 Eh
Sum of electronic and thermal Enthalpies -1076.790896 Eh
Sum of electronic and thermal Free Energies -1076.846202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4988 11.6596 -3.9450 12.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1892 -191.8415 -80.6733 50.1586 -4.6624 15.7849

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