GENERAL INFO
| Title: | /noDisp/complexes sin-ch3-fecl3- |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15239 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 H 3 Cl 3 Fe 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1544.61662824 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1544.6166282 | Eh |
Spin
S^2
S**2 before annihilation = 6.0101Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1098 | -0.0022 | 1.4304 | 1.4346 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -101.3454 | -99.0340 | -88.5546 | 0.0009 | 0.1722 | 0.0056 |
Report data
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