GENERAL INFO
| Title: | /noDisp/complexes sin-xefecl3bai_newfix |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14980 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Cl 3 Fe 1 Xe 1 |
| 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: | -1520.18499592 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1520.1849959 | Eh |
Spin
S^2
S**2 before annihilation = 8.7657Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.3727 | -0.0011 | -0.0018 | 3.3727 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -70.5899 | -78.7776 | -78.7774 | 0.0025 | 0.0026 | 0.0015 |
Report data
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