GENERAL INFO
| Title: | SSMnpdp-TS18b |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3674 |
| 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: | -2913.51276968 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2913.5127697 | Eh |
Spin
S^2
S**2 before annihilation = 2.7760Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -23.2704 | 8.4535 | -3.6484 | 25.0256 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -205.8566 | -153.1225 | -200.4980 | 29.6622 | -11.2017 | 8.5167 |
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