Title: | Ru-1-O4-dispersion |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193631 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 30 H 20 N 4 O 5 Ru 1 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 3 |
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: | -1844.64219922 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1844.6421992 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.2991 | 11.4357 | 19.8632 | 23.3196 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-136.8665 | -289.2372 | -196.3974 | 15.2305 | 3.1165 | -3.4816 |