GENERAL INFO
| Title: | /NMR Conformer_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492350 |
| 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: | -857.881801138 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -857.8818011 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8271 | 1.3118 | 1.4650 | 2.1334 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -137.7883 | -131.2656 | -136.9357 | 4.5428 | 1.7990 | -4.1711 |
Report data
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