Title: | //m06l_molsimps Fe_3a1_5_//m06l_molsimps/Fe_3a1_5_ OOH//m06l_molsimps/Fe_3a1_5_/OOH LS Fe_3a1_5_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196706 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C29H24FeN5O2 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 2 2 |
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: | -1666.88081274 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1666.8808127 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.9861 | 1.0247 | 3.7774 | 7.1520 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-120.5912 | -123.8721 | -142.9570 | 11.8533 | -2.7242 | 0.6563 |