GENERAL INFO
| Title: | /noDisp/complexes sin-fenilomecunh33 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15109 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 7 H 16 Cu 1 N 3 O 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -713.030835812 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -713.0308358 | Eh |
Spin
S^2
S**2 before annihilation = 0.7538Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 11.3140 | 1.3908 | 1.2906 | 11.4720 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -16.2151 | -57.6865 | -70.9795 | -5.4367 | -5.2671 | -2.6356 |
Report data
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