GENERAL INFO
| Title: | Allene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/248687 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | DeSnoo, William |
| Formula: | C3H4 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | D2D | NOp | 8 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -116.567717887 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -116.5677179 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | -0.0000 | -0.0000 | 0.0000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -19.2517 | -19.2517 | -15.6679 | -0.0000 | -0.0000 | 0.0000 |
Report data
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