Title: | //m06l_molsimps Fe_oct_desorbed_2_//m06l_molsimps/Fe_oct_desorbed_2_ OOH//m06l_molsimps/Fe_oct_desorbed_2_/OOH HS Fe_oct_desorbed_2_OOH_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196410 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C29H20FeN5O6 |
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: | -1965.69955011 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1965.6995501 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.3575 | 8.4185 | 22.0277 | 23.8194 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-121.8685 | -256.6768 | -235.0015 | -12.9935 | 10.0991 | 30.8348 |