GENERAL INFO
| Title: | /main/UVVis azapent_mecn |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308501 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Mayer, Péter |
| Formula: | C11H15N3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -592.579985322 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -592.5799853 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0001 | -4.4299 | 0.2339 | 4.4360 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -52.6194 | -87.1856 | -89.4718 | 0.0011 | 0.0003 | -0.1966 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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