GENERAL INFO

Title: /DCM/TS_DCM ch3br-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33390
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3BrF3O3S
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: -1014.87708566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0339 -1.1171 -9.2349 12.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8272 -87.7500 -150.7235 -1.4183 -19.0839 12.5324

JOB |

Energies

Energy Value Units
SCF Done: -1014.87708566 Eh
Zero-point correction 0.064194 Eh
Thermal correction to Energy 0.075827 Eh
Thermal correction to Enthalpy 0.076771 Eh
Thermal correction to Gibbs Free Energy 0.022233 Eh
Sum of electronic and zero-point Energies -1014.812892 Eh
Sum of electronic and thermal Energies -1014.801258 Eh
Sum of electronic and thermal Enthalpies -1014.800314 Eh
Sum of electronic and thermal Free Energies -1014.854853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0339 -1.1171 -9.2349 12.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8272 -87.7500 -150.7235 -1.4183 -19.0839 12.5324

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