GENERAL INFO
| Title: | /NEUTRAL 1cpin-H |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/943 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Maza Quiroga, Ricardo José |
| Formula: | C13H19BO2 |
| 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: | -682.061479226 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -682.0614792 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8768 | 0.6440 | 0.8736 | 2.1680 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -89.5890 | -92.0942 | -95.5192 | -0.4269 | 1.4301 | 1.1875 |
Report data
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