Title: | //m06l_molsimps Ru_31a_9_//m06l_molsimps/Ru_31a_9_ VAC//m06l_molsimps/Ru_31a_9_/VAC LS Ru_31a_9_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196350 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C26H19N5O2Ru |
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: | -1520.31273602 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1520.312736 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.3765 | 4.3693 | 6.1977 | 7.7070 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-131.5642 | -218.9102 | -179.4070 | 4.3102 | 5.3583 | 4.5274 |