GENERAL INFO
| Title: | /noDisp/complexes sin-fenilomewco5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15091 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 12 H 7 O 6 W 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -980.144101626 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -980.1441016 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2299 | -1.0968 | -0.0006 | 3.4111 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -162.8396 | -143.7089 | -147.9096 | 8.0839 | -0.0043 | -0.0073 |
Report data
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