Title: | //m06l_molsimps Ru_oct_desorbed_4_//m06l_molsimps/Ru_oct_desorbed_4_ OOH//m06l_molsimps/Ru_oct_desorbed_4_/OOH LS Ru_oct_desorbed_4_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196605 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C30H21N4O6Ru |
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: | -1920.09094422 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1920.0909442 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6592 | 3.8662 | 17.0568 | 17.5019 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-159.2118 | -226.4456 | -254.2778 | -3.9831 | 2.8614 | 67.5640 |