GENERAL INFO
| Title: | /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_OH_PARALLEL_RC_antiferro |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5996 |
| Program: | Gaussian 16 |
| Author: | Wojdyła, Zuzanna |
| Formula: | C20H39F2FeN4O2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 5 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2617.32530440 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2617.3253044 | Eh |
Spin
S^2
S**2 before annihilation = 7.0431Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.7820 | -1.2630 | -0.0222 | 3.9874 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -179.4800 | -149.6097 | -147.3773 | 12.1917 | 0.2365 | -0.0380 |
Report data
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