GENERAL INFO

Title: ch3oTf-co-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66989
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3F3O4S
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: 0 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: -1114.84946286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4214 1.1708 -9.1957 12.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4180 -73.9107 -95.8657 -0.6847 9.2515 0.9038

JOB |

Energies

Energy Value Units
SCF Done: -1114.84946286 Eh
Zero-point correction 0.071189 Eh
Thermal correction to Energy 0.083624 Eh
Thermal correction to Enthalpy 0.084568 Eh
Thermal correction to Gibbs Free Energy 0.029967 Eh
Sum of electronic and zero-point Energies -1114.778273 Eh
Sum of electronic and thermal Energies -1114.765839 Eh
Sum of electronic and thermal Enthalpies -1114.764895 Eh
Sum of electronic and thermal Free Energies -1114.819496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4214 1.1708 -9.1957 12.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4180 -73.9107 -95.8657 -0.6846 9.2515 0.9038

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