Title: | //m06l_molsimps Ru_31a_19//m06l_molsimps/Ru_31a_19 OH//m06l_molsimps/Ru_31a_19/OH LS Ru_31a_19_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196378 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C27H20N6O3Ru |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 1 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: | -1688.85713898 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1688.857139 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.2754 | 10.5005 | 13.7023 | 18.7335 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-104.8093 | -164.0339 | -208.6784 | 29.2758 | -6.4960 | -19.4165 |