GENERAL INFO
| Title: | da-exo-TS |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1697 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C9H8O3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -573.531291022 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -573.531291 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.2717 | 0.0000 | -1.5200 | 6.4533 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.7273 | -79.1116 | -64.4994 | -0.0000 | -1.2140 | -0.0000 |
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