GENERAL INFO
| Title: | 2b_Catalyst |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3669 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C16H27FeN5O |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 2 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2237.45158157 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2237.4515816 | Eh |
Spin
S^2
S**2 before annihilation = 6.0711Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.9155 | -0.5499 | 3.8408 | 6.2623 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -73.0977 | -89.8711 | -110.0385 | -1.2597 | 12.7408 | 2.3556 |
Report data
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