GENERAL INFO
| Title: | /noDisp/ligands sin-fenilb3lyp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15786 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 6 H 5 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | CS | NOp | 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -231.604053976 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -231.604054 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.9716 | 2.6922 | 0.0000 | 5.6537 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -54.9647 | -46.4736 | -44.9978 | -6.5054 | 0.0000 | 0.0000 |
Report data
This HTML file
