GENERAL INFO

Title: SP_m_CN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319705
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C14H16N2O2
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: -803.219497793 Eh

Energy Value Units
HF -803.2194978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4308 2.5336 -4.6450 7.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5178 -103.9446 -101.8194 7.7300 11.7913 1.4240

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