GENERAL INFO

Title: PyCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 5 H 4 Cl 1 N 1
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: -707.871622305 Eh

Energy Value Units
HF -707.8716223 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7588 2.0393 -0.0005 4.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7375 -37.5418 -49.7570 1.5862 -0.0561 -0.0323

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