GENERAL INFO
| Title: | dmbutanoic_TSIV-IV_ohrebound-S1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3706 |
| 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: | -2609.28750178 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2609.2875018 | Eh |
Spin
S^2
S**2 before annihilation = 2.8130Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.4337 | -7.2591 | 0.3093 | 10.3948 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -131.3614 | -148.0847 | -166.5700 | 25.1452 | -3.4411 | 0.0656 |
Report data
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