GENERAL INFO

Title: triplet_EDA_complex_chloro_trifluoromethylation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97536
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H12ClF3O2S
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 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: -1733.78989323 Eh

Spin

S^2

S**2 before annihilation = 2.0117

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8355 3.3548 0.7157 5.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9390 -104.1639 -123.9630 -3.8275 3.2830 3.4778

JOB |

Energies

Energy Value Units
SCF Done: -1733.78989323 Eh
Zero-point correction 0.213747 Eh
Thermal correction to Energy 0.233660 Eh
Thermal correction to Enthalpy 0.234604 Eh
Thermal correction to Gibbs Free Energy 0.159735 Eh
Sum of electronic and zero-point Energies -1733.576146 Eh
Sum of electronic and thermal Energies -1733.556233 Eh
Sum of electronic and thermal Enthalpies -1733.555289 Eh
Sum of electronic and thermal Free Energies -1733.630158 Eh

Spin

S^2

S**2 before annihilation = 2.0117

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8355 3.3548 0.7157 5.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9390 -104.1639 -123.9630 -3.8275 3.2830 3.4778

Report data Creative Commons License
This HTML file Creative Commons License