Title: | //b3lyp_molsimps Ru_3a1_20//b3lyp_molsimps/Ru_3a1_20 OH//b3lyp_molsimps/Ru_3a1_20/OH LS Ru_3a1_20_OH_LSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196067 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H21N5O3Ru |
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: | -1672.98313657 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1672.9831366 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6172 | 18.7791 | -6.1150 | 19.7593 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.9406 | -152.1992 | -216.7143 | -5.5259 | -3.6862 | 15.7151 |