GENERAL INFO
| Title: | dmbutanoic_I-S2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3722 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Besalú-Sala, Pau |
| Formula: | C26H39MnN4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 5 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2685.78916482 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2685.7891648 | Eh |
Spin
S^2
S**2 before annihilation = 6.0688Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.4443 | 0.8870 | 2.6827 | 7.9625 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.1291 | -142.4090 | -188.4466 | 24.3060 | 5.1417 | -3.4568 |
Report data
This HTML file
