GENERAL INFO
| Title: | /NBO_calculations Na4_124T3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330735 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Lee, Arthur |
| Formula: | C6H6N9Na4 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1374.25151774 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1374.2515177 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.2556 | 1.7189 | 0.3759 | 16.3506 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 111.3482 | -91.2935 | -101.0150 | 35.9460 | -5.9603 | 2.3144 |
Report data
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