GENERAL INFO

Title: ts_CF3_addition_to_radical_interm_Cl_4-phenyl-1-butene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97547
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H12ClF3
Calculation type: Geometry optimization TS
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 3

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: -1185.38474050 Eh
Zero-point correction 0.203028 Eh
Thermal correction to Energy 0.218886 Eh
Thermal correction to Enthalpy 0.219830 Eh
Thermal correction to Gibbs Free Energy 0.153292 Eh
Sum of electronic and zero-point Energies -1185.181713 Eh
Sum of electronic and thermal Energies -1185.165854 Eh
Sum of electronic and thermal Enthalpies -1185.164910 Eh
Sum of electronic and thermal Free Energies -1185.231448 Eh

Spin

S^2

S**2 before annihilation = 2.0233

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4397 -2.9406 -0.7640 3.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2145 -104.6586 -89.0507 -0.3314 -2.4353 2.5839

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