GENERAL INFO
| Title: | DMA_lpN_sigma_star_NBO_standard_MN15_def2-SVP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251150 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Ahmed, Yusef |
| Formula: | C4H11N |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -213.308099642 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -213.3080996 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2876 | -0.0032 | 0.4399 | 0.5256 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -33.6128 | -32.9544 | -35.8660 | -0.0246 | -1.3493 | -0.0097 |
Report data
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