GENERAL INFO
| Title: | methoxyethene-exo-R |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1690 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C10H12N2O |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -573.139205259 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -573.1392053 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6177 | -0.9198 | 1.9212 | 2.2178 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.2698 | -83.8448 | -71.4359 | 0.0028 | -7.3610 | -2.2438 |
Report data
This HTML file
