Title: | //b3lyp_molsimps Ru_oct_desorbed_4_//b3lyp_molsimps/Ru_oct_desorbed_4_ OH//b3lyp_molsimps/Ru_oct_desorbed_4_/OH LS Ru_oct_desorbed_4_OH_LSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196013 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C30H21N4O5Ru |
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: | -1845.10306067 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1845.1030607 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6357 | 9.0156 | 18.0603 | 20.1955 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-150.7175 | -200.5593 | -278.9929 | 3.2277 | 2.5575 | 62.4237 |