Title: | //m06l_molsimps Ru_31a_12//m06l_molsimps/Ru_31a_12 VAC//m06l_molsimps/Ru_31a_12/VAC LS Ru_31a_12_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196425 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C23H18N4O2Ru |
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: | -1350.66399539 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1350.6639954 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.8410 | 2.7989 | 3.8113 | 5.5164 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-124.8208 | -199.4259 | -165.3356 | -1.4314 | 2.7266 | 2.4255 |