GENERAL INFO
| Title: | HE_DIPEA_m062x |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100682 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C21H38N2O4 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1233.49263336 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1233.4926334 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.5505 | 0.0068 | -0.1397 | 3.5533 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -136.1429 | -181.0303 | -167.0383 | -1.0858 | 2.5160 | -1.4882 |
Report data
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