Title: | //m06l_molsimps Ru_3a1_16//m06l_molsimps/Ru_3a1_16 VAC//m06l_molsimps/Ru_3a1_16/VAC LS Ru_3a1_16_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196608 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C32H22N4O3Ru |
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: | -1771.31111446 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1771.3111145 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0032 | 9.4000 | -0.4347 | 9.4101 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-165.9392 | -240.7609 | -226.2659 | -0.0048 | 0.0087 | 44.9954 |