Title: | /water/complexes aq-piridinacunh33 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14342 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 5 H 14 Cu 1 N 4 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 2 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -615.148185333 | Eh |
Energy | Value | Units |
---|---|---|
HF | -615.1481853 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.6315 | -0.0007 | -0.0634 | 8.6318 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-3.7182 | -38.2824 | -49.9259 | 0.0003 | -0.9022 | -0.0005 |