Title: | //m06l_molsimps Ru_3a1_14//m06l_molsimps/Ru_3a1_14 OOH//m06l_molsimps/Ru_3a1_14/OOH LS Ru_3a1_14_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196325 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C31H22N5O5Ru |
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: | -1938.30011807 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1938.3001181 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.7547 | 16.0712 | 5.6233 | 18.3175 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-142.3305 | -221.9708 | -269.4952 | 1.9308 | 32.7897 | 1.2394 |