GENERAL INFO
| Title: | FeOHanionradicalCHCl3_log |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305547 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Tantillo, Dean |
| Formula: | C21H16FeN4OS |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1626.13183825 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1626.1318382 | Eh |
Spin
S^2
S**2 before annihilation = 0.7754Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2061 | 0.0007 | -0.3849 | 0.4366 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -167.1035 | -170.1289 | -212.8319 | -0.0002 | -4.6175 | 0.0041 |
Report data
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