GENERAL INFO

Title: ts_CF3_addition_to_phenyl_ring_4-phenyl-1-butene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97546
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -725.347603140 Eh
Zero-point correction 0.201625 Eh
Thermal correction to Energy 0.215537 Eh
Thermal correction to Enthalpy 0.216481 Eh
Thermal correction to Gibbs Free Energy 0.157110 Eh
Sum of electronic and zero-point Energies -725.145978 Eh
Sum of electronic and thermal Energies -725.132066 Eh
Sum of electronic and thermal Enthalpies -725.131122 Eh
Sum of electronic and thermal Free Energies -725.190493 Eh

Spin

S^2

S**2 before annihilation = 0.7770

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7312 1.5032 -0.7309 1.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5831 -86.8045 -81.2036 0.1015 0.0395 7.6997

JOB |

Energies

Energy Value Units
SCF Done: -725.347603140 Eh
Zero-point correction 0.201625 Eh
Thermal correction to Energy 0.215537 Eh
Thermal correction to Enthalpy 0.216481 Eh
Thermal correction to Gibbs Free Energy 0.157110 Eh
Sum of electronic and zero-point Energies -725.145978 Eh
Sum of electronic and thermal Energies -725.132066 Eh
Sum of electronic and thermal Enthalpies -725.131122 Eh
Sum of electronic and thermal Free Energies -725.190493 Eh

Spin

S^2

S**2 before annihilation = 0.7770

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7312 1.5032 -0.7309 1.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5831 -86.8045 -81.2036 0.1015 0.0395 7.6997

Report data Creative Commons License
This HTML file Creative Commons License