GENERAL INFO
| Title: | /NMR Conformer_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492353 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Ross, Alicia |
| Formula: | C20H34O |
| Calculation type: | Single point Structure |
| Method(s): | RmPW1PW91 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -857.881835375 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -857.8818354 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.3007 | -1.4210 | 1.1495 | 2.2433 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -136.0507 | -130.2086 | -136.4115 | -2.9333 | 0.2038 | 1.6146 |
Report data
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