Title: | //m06l_molsimps Fe_31a_4_//m06l_molsimps/Fe_31a_4_ OH//m06l_molsimps/Fe_31a_4_/OH LS Fe_31a_4_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196564 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C33H26FeN5O |
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: | -1745.37247564 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1745.3724756 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.7200 | -2.6755 | -1.5128 | 7.3896 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-118.3153 | -163.0654 | -139.3733 | -23.5215 | 15.5503 | 14.1075 |