GENERAL INFO
| Title: | /noDisp/complexes sin-fenilomemno3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15102 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 7 H 7 Mn 1 O 4 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -676.127258984 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -676.127259 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.6156 | 0.9812 | -0.0362 | 5.7008 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.3063 | -74.5844 | -83.9858 | 6.0785 | 0.1404 | -0.0061 |
Report data
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