GENERAL INFO

Title: /DCM/TS_DCM ch3f-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33370
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3F4O3S
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1101.55260691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4243 -1.2058 -8.2162 11.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3495 -74.5627 -123.9770 -1.0487 -18.9077 10.0981

JOB |

Energies

Energy Value Units
SCF Done: -1101.55260691 Eh
Zero-point correction 0.065394 Eh
Thermal correction to Energy 0.076553 Eh
Thermal correction to Enthalpy 0.077497 Eh
Thermal correction to Gibbs Free Energy 0.026391 Eh
Sum of electronic and zero-point Energies -1101.487213 Eh
Sum of electronic and thermal Energies -1101.476054 Eh
Sum of electronic and thermal Enthalpies -1101.475110 Eh
Sum of electronic and thermal Free Energies -1101.526216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4243 -1.2058 -8.2162 11.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3495 -74.5626 -123.9770 -1.0487 -18.9077 10.0981

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