GENERAL INFO
| Title: | /NMR Conformer_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492354 |
| 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: | -857.881905084 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -857.8819051 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1620 | -0.9737 | 1.3409 | 2.0240 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -135.8230 | -130.1845 | -136.4823 | -4.8139 | 0.2429 | 3.0392 |
Report data
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