GENERAL INFO

Title: SP_p_Br
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319711
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: -3284.40881816 Eh

Energy Value Units
HF -3284.4088182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6578 -3.3652 5.3565 6.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9756 -112.3540 -111.2673 -1.3067 -8.1093 2.8086

Report data Creative Commons License
This HTML file Creative Commons License