GENERAL INFO

Title: c120cn_6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93019
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C121N
Calculation type: Single point Structure
Method(s): - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -4665.55034921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8798 -0.5499 0.5687 1.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-893.0947 -692.2421 -689.7308 23.2608 -0.6786 1.0297

Report data Creative Commons License
This HTML file Creative Commons License