GENERAL INFO
| Title: | RRMnpdp-RC |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3679 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Besalú-Sala, Pau |
| Formula: | C30H39MnN4O5 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2913.52494755 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2913.5249475 | Eh |
Spin
S^2
S**2 before annihilation = 2.6666Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 18.4788 | 0.0337 | -1.1693 | 18.5158 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -145.0251 | -139.9847 | -231.1237 | 6.0146 | 18.4330 | -2.2686 |
Report data
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