GENERAL INFO
| Title: | /NLO_props C4PLi_NLOPs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319124 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C20H20LiN4 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1000.63525082 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1000.635465 | Eh |
Spin
S^2
S**2 before annihilation = 0.7503Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0000 | -0.0000 | -1.5233 | 1.5233 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -140.5865 | -140.5867 | -154.7517 | 0.0001 | -0.0000 | 0.0000 |
Report data
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