Title: | //m06l_molsimps Ru_3a1_26//m06l_molsimps/Ru_3a1_26 VAC//m06l_molsimps/Ru_3a1_26/VAC LS Ru_3a1_26_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196332 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C24H16N4O4Ru |
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: | -1538.05268076 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1538.0526808 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.0006 | -3.3393 | -0.2622 | 3.4958 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-98.8800 | -172.2007 | -255.9728 | -1.2847 | -7.4461 | 27.5832 |