GENERAL INFO
| Title: | /noDisp/complexes sin-nchfecl3- |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15188 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 H 1 Cl 3 Fe 1 N 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1598.22431503 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1598.224315 | Eh |
Spin
S^2
S**2 before annihilation = 6.0161Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9530 | -0.0020 | 7.6596 | 7.7186 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.6994 | -90.5366 | -53.3768 | -0.0101 | -7.9968 | 0.0452 |
Report data
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