GENERAL INFO

Title: radical_interm_CF3_phenyl_ring_4-Ph-1-butene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97550
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H12F3
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -725.385704203 Eh

Spin

S^2

S**2 before annihilation = 0.7886

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5402 1.9385 -0.7604 2.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5712 -86.1918 -82.0697 -0.7370 -0.2630 5.7325

JOB |

Energies

Energy Value Units
SCF Done: -725.385704203 Eh
Zero-point correction 0.203696 Eh
Thermal correction to Energy 0.217029 Eh
Thermal correction to Enthalpy 0.217973 Eh
Thermal correction to Gibbs Free Energy 0.161507 Eh
Sum of electronic and zero-point Energies -725.182008 Eh
Sum of electronic and thermal Energies -725.168675 Eh
Sum of electronic and thermal Enthalpies -725.167731 Eh
Sum of electronic and thermal Free Energies -725.224197 Eh

Spin

S^2

S**2 before annihilation = 0.7886

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5402 1.9385 -0.7604 2.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5712 -86.1918 -82.0697 -0.7370 -0.2630 5.7325

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