GENERAL INFO

Title: /DCM/TS_DCM ch3cf3-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33383
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3F6O3S
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: -1339.36893300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2656 -1.5334 -2.6622 3.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2024 -98.3637 -102.5975 -19.1946 19.9008 9.7113

JOB |

Energies

Energy Value Units
SCF Done: -1339.36893300 Eh
Zero-point correction 0.074490 Eh
Thermal correction to Energy 0.089250 Eh
Thermal correction to Enthalpy 0.090194 Eh
Thermal correction to Gibbs Free Energy 0.028129 Eh
Sum of electronic and zero-point Energies -1339.294443 Eh
Sum of electronic and thermal Energies -1339.279683 Eh
Sum of electronic and thermal Enthalpies -1339.278739 Eh
Sum of electronic and thermal Free Energies -1339.340804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2656 -1.5334 -2.6622 3.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2025 -98.3637 -102.5975 -19.1946 19.9008 9.7113

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