GENERAL INFO

Title: ts_radical_CF3_addition_4-phenyl-1-butene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97582
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H12F3
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -725.352686189 Eh
Zero-point correction 0.202342 Eh
Thermal correction to Energy 0.216273 Eh
Thermal correction to Enthalpy 0.217218 Eh
Thermal correction to Gibbs Free Energy 0.157061 Eh
Sum of electronic and zero-point Energies -725.150344 Eh
Sum of electronic and thermal Energies -725.136413 Eh
Sum of electronic and thermal Enthalpies -725.135469 Eh
Sum of electronic and thermal Free Energies -725.195625 Eh

Spin

S^2

S**2 before annihilation = 0.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3831 1.3694 0.1291 1.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8753 -79.4352 -81.2945 -3.0144 0.4572 3.5251

JOB |

Energies

Energy Value Units
SCF Done: -725.352686189 Eh
Zero-point correction 0.202342 Eh
Thermal correction to Energy 0.216273 Eh
Thermal correction to Enthalpy 0.217218 Eh
Thermal correction to Gibbs Free Energy 0.157061 Eh
Sum of electronic and zero-point Energies -725.150344 Eh
Sum of electronic and thermal Energies -725.136413 Eh
Sum of electronic and thermal Enthalpies -725.135469 Eh
Sum of electronic and thermal Free Energies -725.195625 Eh

Spin

S^2

S**2 before annihilation = 0.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3831 1.3694 0.1291 1.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8753 -79.4352 -81.2945 -3.0144 0.4572 3.5251

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