GENERAL INFO

Title: ch3c6h4ome-oTf-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66977
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H10F3O4S
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: -1347.85201137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9352 -1.0959 -11.5183 16.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8020 -122.0974 -133.8082 -19.8658 -43.5267 -3.4133

JOB |

Energies

Energy Value Units
SCF Done: -1347.85201137 Eh
Zero-point correction 0.184245 Eh
Thermal correction to Energy 0.202025 Eh
Thermal correction to Enthalpy 0.202969 Eh
Thermal correction to Gibbs Free Energy 0.135063 Eh
Sum of electronic and zero-point Energies -1347.667766 Eh
Sum of electronic and thermal Energies -1347.649987 Eh
Sum of electronic and thermal Enthalpies -1347.649042 Eh
Sum of electronic and thermal Free Energies -1347.716948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9352 -1.0959 -11.5183 16.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8020 -122.0974 -133.8082 -19.8658 -43.5267 -3.4133

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