Title: | //m06l_molsimps Ru_31a_24//m06l_molsimps/Ru_31a_24 VAC//m06l_molsimps/Ru_31a_24/VAC LS Ru_31a_24_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196323 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C21H17N4O2Ru |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 1 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: | -1273.74639196 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1273.746392 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.3046 | 14.7408 | 5.3396 | 15.8465 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-98.3467 | -171.9953 | -142.9623 | -17.8790 | -5.8759 | -14.9201 |