Title: | //b3lyp_molsimps Ru_oct_desorbed_6_//b3lyp_molsimps/Ru_oct_desorbed_6_ OH//b3lyp_molsimps/Ru_oct_desorbed_6_/OH LS Ru_oct_desorbed_6_OH_LSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196007 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C22H17N4O5Ru |
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: | -1537.81225327 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1537.8122533 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.2124 | 9.7294 | 19.7035 | 22.8360 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-138.1408 | -250.5725 | -165.7956 | -18.7558 | 5.0314 | -8.8142 |