GENERAL INFO
| Title: | methoxyethene-exo-TS |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1689 |
| 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: | -573.107595404 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -573.1075954 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.5535 | -2.5594 | -0.0536 | 2.9945 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.6330 | -75.2099 | -80.8498 | -6.6143 | -4.5757 | 5.6101 |
Report data
This HTML file
