Title: | //m06l_molsimps Ru_31a_3_//m06l_molsimps/Ru_31a_3_ VAC//m06l_molsimps/Ru_31a_3_/VAC LS Ru_31a_3_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196356 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H22N6Ru |
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: | -1502.35919445 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1502.3591944 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.6088 | -1.2103 | -2.0984 | 5.2066 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-91.7515 | -124.5774 | -167.5476 | 6.3057 | 4.7125 | 3.4525 |