Title: | //m06l_molsimps Ru_3a1_22//m06l_molsimps/Ru_3a1_22 VAC//m06l_molsimps/Ru_3a1_22/VAC LS Ru_3a1_22_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196629 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C29H21N4O2Ru |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 1 1 |
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: | -1581.01096159 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1581.0109616 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0017 | 10.8885 | -11.3093 | 15.6991 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-125.4706 | -155.0107 | -216.1418 | 0.0023 | 0.0007 | 25.9193 |