GENERAL INFO
| Title: | substrate-1a-DM |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108076 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C11H21NO |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -561.785646387 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -561.7856464 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3635 | -3.5916 | 3.2249 | 4.8406 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -78.3605 | -79.0066 | -87.6165 | 3.0443 | -1.5808 | 1.2921 |
Report data
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