Title: | //m06l_molsimps Ru_3a1_2_//m06l_molsimps/Ru_3a1_2_ OOH//m06l_molsimps/Ru_3a1_2_/OOH LS Ru_3a1_2_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196412 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C32H25N6O2Ru |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 2 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: | -1806.94630099 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1806.946301 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4279 | 6.1235 | 9.5592 | 11.3604 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-117.1652 | -129.6449 | -197.4751 | -0.3836 | -3.7851 | -3.3177 |