Title: | //b3lyp_molsimps Ru_3a1_19//b3lyp_molsimps/Ru_3a1_19 OOH//b3lyp_molsimps/Ru_3a1_19/OOH LS Ru_3a1_19_OOH_LSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196072 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C27H20N6O4Ru |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 1 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1764.13473764 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1764.1347376 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.7346 | 20.6830 | -4.3075 | 21.3031 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-76.5257 | -160.7361 | -229.9545 | 6.9480 | -8.4860 | 6.5729 |