Title: | //m06l_molsimps Ru_31a_4_//m06l_molsimps/Ru_31a_4_ OH//m06l_molsimps/Ru_31a_4_/OH LS Ru_31a_4_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196315 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C33H26N5ORu |
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: | -1715.79589246 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1715.7958925 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.6783 | -1.5696 | -0.8866 | 7.8871 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-123.2187 | -167.1541 | -147.0860 | -25.2661 | 18.2145 | 12.6072 |