GENERAL INFO
| Title: | /NEUTRAL 1ames-H |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/939 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Maza Quiroga, Ricardo José |
| Formula: | C19H25B |
| 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: | -763.761144129 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -763.7611441 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1174 | -0.1109 | -0.0652 | 0.1741 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -112.6085 | -118.6594 | -117.1992 | 0.7037 | -2.5490 | -0.8610 |
Report data
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