GENERAL INFO
| Title: | I-1a-MeOAc |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108064 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C11H19MgNO3 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -910.919204901 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -910.9192049 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.3084 | 13.3163 | 5.8696 | 17.2749 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -57.0519 | -31.2459 | -72.7339 | 20.9114 | 4.3118 | 19.6720 |
Report data
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