GENERAL INFO
| Title: | hexanoic-TS_oxo-beta-S1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3688 |
| 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: | -2609.28895769 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2609.2889577 | Eh |
Spin
S^2
S**2 before annihilation = 2.8556Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.5575 | -3.3042 | -5.6565 | 11.5871 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -139.9383 | -131.4822 | -187.6877 | 22.0450 | 7.3393 | -11.9851 |
Report data
This HTML file
