Title: | //m06l_molsimps Ru_3a1_29//m06l_molsimps/Ru_3a1_29 OOH//m06l_molsimps/Ru_3a1_29/OOH LS Ru_3a1_29_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196421 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C21H16N3O6Ru |
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: | -1519.37195427 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1519.3719543 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.4459 | 4.0545 | 3.5553 | 5.5830 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-102.0649 | -178.5978 | -232.9357 | 13.0561 | -16.7138 | 0.0069 |