GENERAL INFO
| Title: | /noDisp/complexes sin-nchfecl2sextup |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15527 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 H 1 Cl 2 Fe 1 N 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1137.55506229 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1137.5550623 | Eh |
Spin
S^2
S**2 before annihilation = 8.7675Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.0613 | -0.0582 | 0.0005 | 8.0615 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -13.6120 | -46.4208 | -46.2495 | -0.2177 | 0.0039 | 0.0000 |
Report data
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