Title: | //m06l_molsimps Ru_31a_27//m06l_molsimps/Ru_31a_27 OOH//m06l_molsimps/Ru_31a_27/OOH LS Ru_31a_27_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196346 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C20H15N4O6Ru |
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: | -1535.38324592 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1535.3832459 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.7849 | 11.7391 | 1.7039 | 13.6654 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.1442 | -163.8762 | -236.9010 | -2.2046 | 14.3441 | -4.5507 |