GENERAL INFO
| Title: | dmbutanoic_VII-S1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3703 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Besalú-Sala, Pau |
| Formula: | C26H37MnN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2609.37572322 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2609.3757232 | Eh |
Spin
S^2
S**2 before annihilation = 2.0187Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9486 | -0.5024 | 3.5818 | 3.7392 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -103.4576 | -145.3109 | -179.9180 | 7.3934 | 0.2072 | 3.9568 |
Report data
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