GENERAL INFO
| Title: | hexanoic-TS_carb-gamma-S2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3691 |
| 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 5 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2609.25878023 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2609.2587802 | Eh |
Spin
S^2
S**2 before annihilation = 6.0503Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.9338 | -2.0263 | 5.9617 | 6.9466 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.3258 | -141.9177 | -181.7984 | 10.9821 | -11.4865 | 8.7696 |
Report data
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