Title: | //m06l_molsimps/Co_3a1_22 OOH//m06l_molsimps/Co_3a1_22/OOH LS Co_3a1_22_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196765 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C29H22CoN4O4 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 1 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: | -1783.18305374 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1783.1830537 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.3041 | 15.5878 | -0.1612 | 15.6431 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-119.8718 | -149.4551 | -209.3597 | 3.5161 | 3.3396 | 14.9783 |