Title: | //m06l_molsimps Fe_31a_9_//m06l_molsimps/Fe_31a_9_ VAC//m06l_molsimps/Fe_31a_9_/VAC HS Fe_31a_9_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196509 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C26H19FeN5O2 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 5 |
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: | -1549.91374804 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1549.913748 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.7126 | -8.3469 | 5.3984 | 11.9947 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-109.6952 | -213.6195 | -172.8062 | 10.0543 | 1.3100 | -11.2100 |