GENERAL INFO
| Title: | T2-1a-DM |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108077 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C11H21MgNO |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -761.777476060 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -761.7774761 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1723 | 3.4304 | 4.1718 | 5.4038 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.2200 | -92.2093 | -110.7132 | 2.0391 | 5.9685 | -1.0003 |
Report data
This HTML file
