GENERAL INFO

Title: /DCM/TS_DCM ch3cf3-cn-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33479
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3F3N
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: -470.573333271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7213 0.1917 -0.0338 4.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1842 -44.4700 -44.4483 1.0089 -0.0668 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -470.573333271 Eh
Zero-point correction 0.054032 Eh
Thermal correction to Energy 0.062956 Eh
Thermal correction to Enthalpy 0.063900 Eh
Thermal correction to Gibbs Free Energy 0.017761 Eh
Sum of electronic and zero-point Energies -470.519301 Eh
Sum of electronic and thermal Energies -470.510377 Eh
Sum of electronic and thermal Enthalpies -470.509433 Eh
Sum of electronic and thermal Free Energies -470.555572 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7213 0.1917 -0.0338 4.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1842 -44.4700 -44.4483 1.0089 -0.0668 0.0033

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