GENERAL INFO

Title: /DCM/TS_DCM ch3oTf-oTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33387
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3F6O6S2
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: -1963.33073742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1982 3.5039 -7.8179 11.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0446 -126.7922 -152.7189 23.1656 17.1867 -5.0394

JOB |

Energies

Energy Value Units
SCF Done: -1963.33073742 Eh
Zero-point correction 0.091849 Eh
Thermal correction to Energy 0.110001 Eh
Thermal correction to Enthalpy 0.110945 Eh
Thermal correction to Gibbs Free Energy 0.041455 Eh
Sum of electronic and zero-point Energies -1963.238888 Eh
Sum of electronic and thermal Energies -1963.220736 Eh
Sum of electronic and thermal Enthalpies -1963.219792 Eh
Sum of electronic and thermal Free Energies -1963.289282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1982 3.5039 -7.8179 11.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0446 -126.7922 -152.7189 23.1656 17.1867 -5.0394

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