Title: | /dispersion/Cu_15/Eooh dispersion_Cu-15-OOH-freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193767 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 19 H 16 Cu 1 N 5 O 4 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 1 |
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: | -1504.54928225 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1504.5492823 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.2343 | -0.8062 | 1.0990 | 7.3616 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-155.8223 | -137.3797 | -171.0833 | 4.7259 | -27.7968 | 0.3632 |