GENERAL INFO
| Title: | /noDisp/complexes sin-nh3fecl3- |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15184 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 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: | -1561.37490883 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1561.3749088 | Eh |
Spin
S^2
S**2 before annihilation = 6.0088Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0158 | -0.5548 | 5.3176 | 5.3465 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -86.2361 | -86.5759 | -57.8197 | -0.0094 | 0.0034 | 0.9103 |
Report data
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