GENERAL INFO

Title: radical_interm_CF3_4-phenyl-1-butene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97559
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

Full point group
Full point group C1 NOp 1

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: -725.412216763 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3952 0.2175 -0.8979 2.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7917 -76.2126 -84.6001 0.6864 -4.2060 0.1129

JOB |

Energies

Energy Value Units
SCF Done: -725.412216763 Eh
Zero-point correction 0.204706 Eh
Thermal correction to Energy 0.218038 Eh
Thermal correction to Enthalpy 0.218983 Eh
Thermal correction to Gibbs Free Energy 0.160739 Eh
Sum of electronic and zero-point Energies -725.207511 Eh
Sum of electronic and thermal Energies -725.194178 Eh
Sum of electronic and thermal Enthalpies -725.193234 Eh
Sum of electronic and thermal Free Energies -725.251478 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3952 0.2175 -0.8979 2.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7918 -76.2126 -84.6001 0.6864 -4.2060 0.1129

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