Title: | //b3lyp_molsimps Ru_3a1_28//b3lyp_molsimps/Ru_3a1_28 OOH//b3lyp_molsimps/Ru_3a1_28/OOH LS Ru_3a1_28_OOH_LSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196048 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H18N3O6Ru |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 0 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: | -1673.13762734 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1673.1376273 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.0680 | 2.3529 | 0.0183 | 2.5840 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-117.7096 | -179.7877 | -251.0707 | 0.2902 | 22.4544 | 4.4344 |