GENERAL INFO
| Title: | dmbutanoic_I-S1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3723 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Besalú-Sala, Pau |
| Formula: | C26H39MnN4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2685.76828339 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2685.7682834 | Eh |
Spin
S^2
S**2 before annihilation = 2.0225Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.4708 | -1.8055 | 2.2917 | 8.9591 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -140.3741 | -150.3964 | -178.1787 | 18.6193 | -10.8096 | 3.3590 |
Report data
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