Title: | /dispersion/dimers/Ru_3 dispersion_Ru-3-O-O-dimer-bb-dispersion |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193836 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 48 H 40 N 8 O 10 Ru 2 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 2 5 |
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: | -3231.52547139 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3231.5254714 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.6703 | 0.7501 | -0.6020 | 1.1723 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-0.7805 | -214.8571 | -467.5098 | -2.1519 | -4.5119 | -3.7426 |