GENERAL INFO
| Title: | 2a-catalyst |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3672 |
| 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 3 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2237.44782408 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2237.4478241 | Eh |
Spin
S^2
S**2 before annihilation = 2.0264Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2027 | 0.0007 | 4.6437 | 5.6410 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -52.8521 | -88.3058 | -126.6596 | 0.0064 | 1.8147 | 0.0066 |
Report data
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