GENERAL INFO

Title: SP_p_NH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319717
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C13H18N2O2
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: -766.321858293 Eh

Energy Value Units
HF -766.3218583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1436 0.9783 -2.6059 3.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0506 -103.3665 -97.7599 -3.7577 16.2121 -0.5427

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