GENERAL INFO
| Title: | /noDisp/complexes sin-sime3fecl2sextup |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15016 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 3 H 9 Cl 2 Fe 1 Si 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: | -1453.66458239 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1453.6645824 | Eh |
Spin
S^2
S**2 before annihilation = 8.7619Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.5084 | 0.0018 | -1.2505 | 4.6786 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.9307 | -84.8119 | -72.0222 | 0.0043 | 2.3497 | -0.0001 |
Report data
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