GENERAL INFO

Title: SP_m_Br
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319721
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C13H16BrNO2
Calculation type: Single point Structure
Method(s): RM06L

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: -3284.40877846 Eh

Energy Value Units
HF -3284.4087785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1907 1.4907 -4.7094 5.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6461 -111.6979 -110.7114 -0.3952 14.5465 2.2762

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