Title: | //m06l_molsimps Fe_31a_18//m06l_molsimps/Fe_31a_18 OH//m06l_molsimps/Fe_31a_18/OH HS Fe_31a_18_OH_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196345 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C24H19FeN4O4 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 6 |
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: | -1569.47818475 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1569.4781847 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.2807 | 12.0160 | 10.8499 | 16.3495 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-113.8012 | -211.2641 | -188.3663 | 25.1869 | 0.8211 | -5.5373 |