GENERAL INFO
| Title: | /NMR Conformer_6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492355 |
| 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: | -857.882352493 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -857.8823525 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.3163 | -1.2152 | 1.0115 | 2.0573 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -136.8135 | -132.7434 | -134.0651 | -3.6556 | 0.5254 | 1.6728 |
Report data
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