Title: | //m06l_molsimps Ru_3a1_29//m06l_molsimps/Ru_3a1_29 VAC//m06l_molsimps/Ru_3a1_29/VAC LS Ru_3a1_29_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196422 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C21H15N3O4Ru |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 1 |
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: | -1368.40631736 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1368.4063174 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.9291 | -4.1738 | -0.8131 | 4.6693 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-109.7550 | -150.7302 | -231.4575 | -13.9779 | 19.3152 | 20.2680 |