GENERAL INFO

Title: Product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 13 H 10 N 2
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -610.854842499 Eh

Energy Value Units
HF -610.8548425 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1260 -0.0785 0.8229 3.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9787 -80.0405 -92.9158 -9.0026 -2.1281 -2.4027

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