GENERAL INFO

Title: SP_p_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319720
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C14H19NO3
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: -825.499312049 Eh

Energy Value Units
HF -825.499312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0251 0.0002 -4.0936 5.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0255 -106.7379 -104.8024 -4.4717 11.9170 2.5894

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