Title: | //m06l_molsimps Ru_31a_3_//m06l_molsimps/Ru_31a_3_ OOH//m06l_molsimps/Ru_31a_3_/OOH LS Ru_31a_3_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196355 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H23N6O2Ru |
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: | -1653.31014035 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1653.3101403 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.3402 | -1.4501 | 5.7974 | 8.0143 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-79.1742 | -119.1043 | -196.5125 | 7.1707 | 7.6960 | 5.7735 |