Title: | //m06l_molsimps Ru_31a_22//m06l_molsimps/Ru_31a_22 OH//m06l_molsimps/Ru_31a_22/OH LS Ru_31a_22_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196621 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C29H22N4O3Ru |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 1 2 |
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: | -1656.83424206 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1656.8342421 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.9551 | 0.9614 | 15.8900 | 16.9964 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-104.9092 | -176.0113 | -213.8607 | 16.0118 | -17.6370 | -0.6865 |