GENERAL INFO

Title: sp_product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97603
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H12ClF3
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: -1186.54520385 Eh

Energy Value Units
HF -1186.5452039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4048 0.0831 -0.1003 0.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2426 -102.3796 -92.6302 -5.3068 -2.0498 -3.8523

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