Title: | //m06l_molsimps Ru_3a1_30//m06l_molsimps/Ru_3a1_30 OOH//m06l_molsimps/Ru_3a1_30/OOH LS Ru_3a1_30_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196448 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C17H14N3O6Ru |
Calculation type: | Single point Structure |
Method(s): | UM06L |
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: | -1365.74237438 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1365.7423744 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2784 | 5.4871 | 1.9457 | 5.8285 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-96.4284 | -162.1987 | -211.0607 | 1.5654 | 14.7776 | 1.9561 |