GENERAL INFO
| Title: | /NMR_Files/Compound_1_Files/NMR_Files Conformer_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494644 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Ross, Alicia |
| Formula: | C15H24O3 |
| Calculation type: | Single point Structure |
| Method(s): | RmPW1PW91 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -811.735932106 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -811.7359321 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3390 | 2.6228 | 1.9746 | 3.3005 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -106.8653 | -125.1710 | -107.8658 | -7.7264 | 2.0073 | -0.4786 |
Report data
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