GENERAL INFO
| Title: | 25a__m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100084 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Li, Yingzi |
| Formula: | C15H22O5 |
| 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: | -960.540436604 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -960.5404366 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3745 | -0.1919 | -0.4083 | 0.5863 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -112.3517 | -112.5387 | -119.8341 | 2.5192 | 0.8144 | 0.2097 |
Report data
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