GENERAL INFO

Title: /DCM/TS_DCM ch3cl-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33384
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3ClF3O3S
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: -1461.93021813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9463 -1.2716 -8.3589 11.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2099 -83.7271 -143.3495 -1.8528 -17.7577 11.2518

JOB |

Energies

Energy Value Units
SCF Done: -1461.93021813 Eh
Zero-point correction 0.064551 Eh
Thermal correction to Energy 0.075999 Eh
Thermal correction to Enthalpy 0.076943 Eh
Thermal correction to Gibbs Free Energy 0.024102 Eh
Sum of electronic and zero-point Energies -1461.865667 Eh
Sum of electronic and thermal Energies -1461.854219 Eh
Sum of electronic and thermal Enthalpies -1461.853275 Eh
Sum of electronic and thermal Free Energies -1461.906116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9463 -1.2716 -8.3589 11.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2099 -83.7271 -143.3495 -1.8528 -17.7577 11.2518

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