GENERAL INFO
| Title: | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_thiolate_PARALLEL_RC_ferro |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5982 |
| Program: | Gaussian 16 |
| Author: | Wojdyła, Zuzanna |
| Formula: | C21H39F2FeN4OS |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 5 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2978.32606182 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2978.3260618 | Eh |
Spin
S^2
S**2 before annihilation = 6.1116Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0689 | 1.4952 | -0.5056 | 2.6022 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -195.5967 | -162.1072 | -159.4875 | 14.4285 | 14.2345 | 0.1966 |
Report data
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