GENERAL INFO
| Title: | I-1a-DM |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108071 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C11H21MgNO |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -761.586943061 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -761.5869431 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.3557 | -13.4534 | -7.6956 | 18.6402 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -54.4488 | -15.8117 | -73.2226 | -22.2610 | -11.6459 | 20.0067 |
Report data
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