GENERAL INFO

Title: sp_EDA_complex_chloro_trifluoromethylation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97592
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H12ClF3O2S
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -1735.20177898 Eh

Energy Value Units
HF -1735.201779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9070 0.7531 -0.4198 3.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0946 -111.9395 -121.6730 0.5992 -4.2785 5.1971

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