Title: | //m06l_molsimps Ru_3a1_2_//m06l_molsimps/Ru_3a1_2_ VAC//m06l_molsimps/Ru_3a1_2_/VAC LS Ru_3a1_2_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196413 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C32H24N6Ru |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 2 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: | -1655.99450060 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1655.9945006 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.1643 | 2.5049 | 3.6007 | 4.8912 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-123.7031 | -142.6335 | -166.2835 | 1.7917 | 0.8023 | 4.0530 |