GENERAL INFO
| Title: | PMI6-NH2-CHO |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3866 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C7H9N7O |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -726.337540621 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -726.3375406 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0024 | 11.9221 | -20.8313 | 24.0016 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -89.3453 | -90.2234 | -84.8707 | -0.0005 | -0.0114 | -16.5350 |
Report data
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