Title: | //m06l_molsimps Ru_31a_3_//m06l_molsimps/Ru_31a_3_ OH//m06l_molsimps/Ru_31a_3_/OH LS Ru_31a_3_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196357 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H23N6ORu |
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: | -1578.17646997 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1578.17647 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.9211 | -1.1554 | 3.2695 | 6.8618 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-76.1755 | -114.5217 | -182.3241 | -7.5056 | 1.9669 | 3.1590 |