Title: | //m06l_molsimps/Co_32a_32 OOH//m06l_molsimps/Co_32a_32/OOH LS Co_32a_32_OOH_LSbm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196795 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C21H15CoN6O4 |
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: | -1583.74662527 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1583.7466253 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.2945 | 1.5350 | 10.4404 | 10.7993 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-129.9048 | -184.8040 | -179.2519 | -5.6973 | 22.9341 | -7.6930 |