Title: | /dispersion/Ru_2/evac dispersion_Ru-2-VAC-dispersion |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193842 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 28 H 18 N 6 O 4 Ru 1 |
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: | -1801.48456980 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1801.4845698 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.0868 | 0.2956 | 12.4995 | 12.6760 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-98.0055 | -278.3006 | -201.2136 | 2.3981 | -1.1232 | 31.0855 |