GENERAL INFO
| Title: | azo-exo-TS |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1702 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C18H18N2O4 |
| 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: | -1107.45316548 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1107.4531655 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.3468 | -4.7711 | 1.9098 | 5.3127 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -117.2730 | -151.3906 | -148.9060 | 12.3376 | -4.4029 | 9.8617 |
Report data
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