GENERAL INFO

Title: sp_EDA_complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97576
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H12BrF3O2S
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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -3849.16204184 Eh

Energy Value Units
HF -3849.1620418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9754 2.1286 -0.1971 4.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2271 -114.4834 -128.1413 1.3365 -2.8072 4.3031

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