GENERAL INFO
| Title: | 1_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114295 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C15H25NO3 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -866.857618849 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -866.8576188 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2898 | -0.7885 | 6.2967 | 6.4756 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -116.2025 | -105.0090 | -122.2018 | 3.3375 | -8.8961 | -9.9287 |
Report data
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