GENERAL INFO
| Title: | hexanoic-TS_oxo-delta-S1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3686 |
| 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: | -2609.28819126 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2609.2881913 | Eh |
Spin
S^2
S**2 before annihilation = 2.7137Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.3149 | -8.2685 | 2.4051 | 11.9704 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -136.5363 | -144.7959 | -166.8415 | -25.1583 | 8.9390 | 4.0355 |
Report data
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