Title: | //m06l_molsimps Ru_3a1_28//m06l_molsimps/Ru_3a1_28 OH//m06l_molsimps/Ru_3a1_28/OH LS Ru_3a1_28_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196612 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H18N3O5Ru |
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: | -1597.87289170 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1597.8728917 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0674 | -0.2237 | 2.6725 | 3.3862 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-106.9045 | -180.8969 | -250.8841 | 3.8860 | 4.7143 | 23.6513 |