Title: | /dispersion/Fe_14/Eooh dispersion_Fe-14-OOH-freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193780 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 16 H 25 Fe 1 N 4 O 3 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 2 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1192.76718539 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1192.7671854 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.3561 | 5.8311 | 0.7509 | 5.8900 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-57.2490 | -122.4222 | -106.9204 | 4.5824 | -3.6948 | -0.6126 |