GENERAL INFO

Title: ch3nch-oTf-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66976
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H4F3NO3S
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: 0 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: -1094.96760277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8495 -6.9285 -4.7353 17.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7620 -87.2904 -73.8653 -14.4572 -0.4261 -3.5280

JOB |

Energies

Energy Value Units
SCF Done: -1094.96760277 Eh
Zero-point correction 0.082273 Eh
Thermal correction to Energy 0.095116 Eh
Thermal correction to Enthalpy 0.096060 Eh
Thermal correction to Gibbs Free Energy 0.039903 Eh
Sum of electronic and zero-point Energies -1094.885329 Eh
Sum of electronic and thermal Energies -1094.872487 Eh
Sum of electronic and thermal Enthalpies -1094.871543 Eh
Sum of electronic and thermal Free Energies -1094.927700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8495 -6.9285 -4.7353 17.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7620 -87.2904 -73.8653 -14.4572 -0.4261 -3.5280

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