Title: | /dispersion/Cu_15/Eo dispersion_Cu-15-O |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193768 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 19 H 15 Cu 1 N 5 O 3 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1428.71516151 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1428.7151615 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.5199 | 0.5424 | -1.1072 | 3.7296 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-164.1435 | -120.9212 | -160.0793 | -13.7870 | -13.6846 | -1.9401 |