GENERAL INFO

Title: SP_p_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319713
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C13H16ClNO2
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: -1170.55384470 Eh

Energy Value Units
HF -1170.5538447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6442 -3.3527 -5.7542 6.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6301 -107.3247 -105.9747 3.7998 -4.9233 -3.4968

Report data Creative Commons License
This HTML file Creative Commons License