GENERAL INFO

Title: /DCM/TS_DCM ch3i-OTf-ts_6311+Gd_ch2lcl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33379
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3F3IO3S
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: -1013.09525341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7697 -1.3763 -8.7433 11.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4834 -92.7992 -158.5860 -2.0444 -17.8231 12.2662

JOB |

Energies

Energy Value Units
SCF Done: -1013.09525341 Eh
Zero-point correction 0.063894 Eh
Thermal correction to Energy 0.075551 Eh
Thermal correction to Enthalpy 0.076496 Eh
Thermal correction to Gibbs Free Energy 0.021428 Eh
Sum of electronic and zero-point Energies -1013.031359 Eh
Sum of electronic and thermal Energies -1013.019702 Eh
Sum of electronic and thermal Enthalpies -1013.018758 Eh
Sum of electronic and thermal Free Energies -1013.073825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7697 -1.3763 -8.7433 11.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4834 -92.7992 -158.5860 -2.0444 -17.8231 12.2662

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