Title: | /noDisp/complexes sin-piridinafecl3- |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15150 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 5 H 5 Cl 3 Fe 1 N 1 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | -1 5 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1753.10412956 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1753.1041296 | Eh |
X | Y | Z | Total |
---|---|---|---|
-10.6894 | 0.8809 | -0.0032 | 10.7256 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-97.9572 | -109.0142 | -116.4481 | 0.7201 | 0.0145 | 0.0204 |