GENERAL INFO
| Title: | 16a_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100640 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C16H21NO12 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1579.48059063 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1579.4805906 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.3777 | 1.7073 | -2.0992 | 3.6021 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -194.4506 | -142.6243 | -174.9229 | -4.5305 | 20.8800 | 6.8303 |
Report data
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