Title: | //m06l_molsimps Fe_41a_2_//m06l_molsimps/Fe_41a_2_ OH//m06l_molsimps/Fe_41a_2_/OH LS Fe_41a_2_OH_LS-cartesianm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196642 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C29H20FeN5O |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 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: | -1589.61434356 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1589.6143436 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.5632 | -4.0143 | -1.0309 | 11.3472 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-193.1106 | -174.4604 | -183.8791 | 15.6656 | 3.8303 | 1.3673 |