Title: | //m06l_molsimps/Co_31a_30 OH//m06l_molsimps/Co_31a_30/OH LS Co_31a_30_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196811 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C17H14CoN3O5 |
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: | -1341.82582078 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1341.8258208 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.2636 | 10.7932 | -0.3466 | 11.2811 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-83.5714 | -135.9543 | -200.6354 | -1.3057 | -1.0999 | -6.0542 |