Title: | /water/complexes aq-ohcunh33 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14434 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | H 10 Cu 1 N 3 O 1 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 1 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: | -442.811670392 | Eh |
Energy | Value | Units |
---|---|---|
HF | -442.8116704 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.0386 | 7.0833 | 0.4611 | 7.7213 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-12.8635 | -27.3107 | -34.7465 | 6.0788 | 0.4029 | -0.5200 |