GENERAL INFO
| Title: | DMA_lpN_pi_star_NBO_standard_MN15_def2-SVP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251005 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Ahmed, Yusef |
| Formula: | C4H9N |
| 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: | -212.089569409 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -212.0895694 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1750 | 0.0397 | 0.4871 | 1.2726 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -32.0005 | -30.3536 | -34.9107 | 0.2160 | 0.3656 | -0.9853 |
Report data
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