GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cn ch3cn-cn_6311+Gd-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32982
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3N2
Calculation type: Single point Structure
Method(s): - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -225.789686836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0589 0.1370 0.1413 9.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3487 -37.1799 -32.3306 -1.6835 -0.0952 0.0730

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