GENERAL INFO
| Title: | substrate-1f |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108061 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C15H21NO |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -714.215246381 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -714.2152464 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.0095 | -3.7834 | 3.1251 | 5.0099 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -100.1532 | -96.1869 | -105.5969 | 0.6313 | 1.2136 | 3.1832 |
Report data
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