GENERAL INFO
| Title: | methoxyethene-endo-p-TS |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1695 |
| 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: | -573.107256573 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -573.1072566 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7685 | 0.7935 | 0.4736 | 1.2019 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.3810 | -82.3492 | -72.0335 | -0.2034 | 2.2572 | -6.4449 |
Report data
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