Title: | //m06l_molsimps Ru_3a1_9_//m06l_molsimps/Ru_3a1_9_ VAC//m06l_molsimps/Ru_3a1_9_/VAC LS Ru_3a1_9_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196365 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C26H19N5O2Ru |
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: | -1520.31144590 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1520.3114459 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.0028 | 3.9413 | 1.1686 | 4.2314 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-139.4575 | -206.1476 | -185.2971 | -8.6052 | -4.4944 | 28.4414 |