GENERAL INFO

Title: sp_protonated_bromophthalimide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97578
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C8H5BrNO2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 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: -3087.27079375 Eh

Energy Value Units
HF -3087.2707937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1535 -0.0001 1.6470 6.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8549 -78.1186 -72.2856 0.0025 3.5200 0.0009

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