GENERAL INFO
| Title: | /NEUTRAL 1apin-H |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/945 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Maza Quiroga, Ricardo José |
| Formula: | C7H15BO2 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -451.085659039 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -451.085659 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8235 | 0.0435 | 0.0674 | 1.8253 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -60.1893 | -63.2202 | -60.9056 | 0.0798 | 0.1573 | 1.8420 |
Report data
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