GENERAL INFO
| Title: | Nonamer |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/2732 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Masip, Albert |
| Formula: | C540 |
| Calculation type: | Single point Structure |
| Method(s): | RZINDO CIS |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3026.17082993 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3026.1708299 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1788 | 1.2460 | -1.2666 | 1.7857 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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