GENERAL INFO
| Title: | B12I9_1-_NPA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314969 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Kawa, Sebastian |
| Formula: | B12I9 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C3V | NOp | 6 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2979.15267746 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2979.1526775 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 0.0000 | -0.9006 | 0.9006 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -349.9317 | -349.9317 | -328.6160 | 0.0000 | 0.0000 | -0.0000 |
Report data
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