Title: | //m06l_molsimps Ru_31a_12//m06l_molsimps/Ru_31a_12 OH//m06l_molsimps/Ru_31a_12/OH LS Ru_31a_12_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196426 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C23H19N4O3Ru |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 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: | -1426.50413250 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1426.5041325 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5340 | 2.3040 | 9.4279 | 9.7201 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-116.9762 | -191.1430 | -179.6944 | 3.6090 | -3.6823 | 0.3052 |