GENERAL INFO

Title: SP_p_OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319719
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C13H17NO3
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: -786.193423335 Eh

Energy Value Units
HF -786.1934233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3819 1.6053 -5.2955 6.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3151 -101.5567 -102.6255 -3.5884 7.8404 4.0160

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