Title: | //m06l_molsimps Ru_3a1_11//m06l_molsimps/Ru_3a1_11 VAC//m06l_molsimps/Ru_3a1_11/VAC LS Ru_3a1_11_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196440 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C27H20N4O2Ru |
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: | -1504.29429165 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1504.2942916 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1297 | 1.5640 | -0.4940 | 1.6453 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-148.5273 | -205.1806 | -187.2988 | 7.1105 | -2.4644 | 28.8871 |