GENERAL INFO
| Title: | /noDisp/complexes sin-bpinfecl2sextup |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15272 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 2 H 4 B 1 Cl 2 Fe 1 O 2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1298.38648801 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1298.386488 | Eh |
Spin
S^2
S**2 before annihilation = 8.7626Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.1628 | -0.0014 | -0.0058 | 5.1628 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -59.4743 | -76.6992 | -71.6379 | 0.0064 | -0.0177 | -0.2586 |
Report data
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