Title: | /dispersion/Ru_4/Eo/dispersion_newrun Ru-4-O |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193816 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 25 H 22 N 4 O 3 Ru 1 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 1 4 |
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: | -1504.60624495 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1504.606245 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.0725 | 9.1325 | 10.7942 | 14.4692 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-105.4028 | -156.7315 | -179.0853 | -2.5664 | 6.9069 | 9.4217 |