GENERAL INFO
| Title: | /noDisp/complexes sin-fenilcunh33 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15639 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 6 H 14 Cu 1 N 3 |
| 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: | -598.505439989 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -598.50544 | Eh |
Spin
S^2
S**2 before annihilation = 0.7538Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.9247 | -0.0007 | -0.4757 | 8.9373 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -29.2623 | -47.8833 | -56.9806 | -0.0524 | 2.1545 | 0.2016 |
Report data
This HTML file
