GENERAL INFO
| Title: | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_OOCCF3_PARALLEL_RC_ferro |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5983 |
| Program: | Gaussian 16 |
| Author: | Wojdyła, Zuzanna |
| Formula: | C22H38F5FeN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 5 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3067.38437908 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3067.3843791 | Eh |
Spin
S^2
S**2 before annihilation = 6.0903Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.1849 | -1.1990 | 2.0223 | 6.6167 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -232.1353 | -181.0493 | -173.8542 | -15.5158 | -8.6430 | 1.4688 |
Report data
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