GENERAL INFO
| Title: | TS2-1f |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108062 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C15H21MgNO |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -914.232971817 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -914.2329718 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.9464 | 1.4329 | -0.5987 | 5.1845 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -137.0263 | -102.8387 | -113.6933 | 2.0363 | -4.3596 | -0.7846 |
Report data
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