GENERAL INFO

Title: radical_interm_CF3_internal_4-Ph-1-butene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97549
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -725.417328941 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5051 2.4960 -0.1824 2.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9771 -74.8207 -84.8054 -5.4224 -1.7918 -0.1490

JOB |

Energies

Energy Value Units
SCF Done: -725.417328941 Eh
Zero-point correction 0.204521 Eh
Thermal correction to Energy 0.218085 Eh
Thermal correction to Enthalpy 0.219030 Eh
Thermal correction to Gibbs Free Energy 0.160391 Eh
Sum of electronic and zero-point Energies -725.212808 Eh
Sum of electronic and thermal Energies -725.199244 Eh
Sum of electronic and thermal Enthalpies -725.198299 Eh
Sum of electronic and thermal Free Energies -725.256938 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5051 2.4960 -0.1824 2.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9771 -74.8207 -84.8054 -5.4224 -1.7918 -0.1490

Report data Creative Commons License
This HTML file Creative Commons License