GENERAL INFO
| Title: | da-exo-R |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1698 |
| 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: | -573.557933604 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -573.5579336 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2647 | -0.0001 | 3.0085 | 4.4395 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.8696 | -78.6281 | -63.7606 | -0.0000 | 4.3119 | -0.0001 |
Report data
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