Title: | //m06l_molsimps/Co_31a_26 OOH//m06l_molsimps/Co_31a_26/OOH LS Co_31a_26_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196813 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C24H17CoN4O6 |
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: | -1740.23321297 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1740.233213 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1037 | 14.2842 | 0.6211 | 14.2980 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-110.4184 | -168.3796 | -247.5097 | -20.4236 | 9.1611 | -7.8303 |