GENERAL INFO
| Title: | 16a__m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100641 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C16H20NO12 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1579.01806610 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1579.0180661 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 17.2770 | 12.6565 | 4.0149 | 21.7899 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -258.7435 | -199.2287 | -190.7217 | -53.1942 | -2.2483 | -13.6894 |
Report data
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