GENERAL INFO
| Title: | HE-_m062x |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100685 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Li, Yingzi |
| Formula: | C13H18NO4 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -861.997308125 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -861.9973081 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | -8.4158 | 0.0003 | 8.4158 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -143.3777 | -126.2984 | -110.5491 | 0.0000 | -0.0017 | 0.0006 |
Report data
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