Title: | //m06l_molsimps Ru_31a_23//m06l_molsimps/Ru_31a_23 OH//m06l_molsimps/Ru_31a_23/OH LS Ru_31a_23_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196429 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H20N4O3Ru |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 1 2 |
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: | -1503.20306106 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1503.2030611 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.5313 | 14.7359 | 8.9951 | 18.1288 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-87.3721 | -184.7176 | -176.6773 | -10.7541 | 4.2857 | -15.2068 |