Title: | //b3lyp_molsimps Ru_3a1_23//b3lyp_molsimps/Ru_3a1_23 OOH//b3lyp_molsimps/Ru_3a1_23/OOH LS Ru_3a1_23_OOH_LSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196060 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H20N4O4Ru |
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: | -1578.46802840 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1578.4680284 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.1697 | 15.5865 | -1.2721 | 17.2035 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-114.6008 | -167.9773 | -174.7534 | 5.9570 | 2.3685 | 27.1045 |