GENERAL INFO
| Title: | IV-1f |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108059 |
| 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 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -914.325938864 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -914.3259389 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5405 | 0.4832 | -2.1546 | 4.1727 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -126.7604 | -119.6304 | -102.8759 | -6.0620 | -8.6358 | -1.9113 |
Report data
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