Title: | /noDisp/complexes sin-fenilfecl2sextup |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15638 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 6 H 5 Cl 2 Fe 1 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 0 6 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1276.03989839 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1276.0398984 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.1304 | -0.0003 | -0.0019 | 4.1304 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-73.7205 | -78.6342 | -77.5876 | 0.0001 | -0.0035 | 0.0009 |