GENERAL INFO
| Title: | /noDisp/metal_frag sin-mno3b3lyp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14961 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Mn 1 O 3 |
| 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: | -329.505462906 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -329.5054629 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0011 | 0.0000 | -2.7528 | 2.7528 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -26.0720 | -26.0713 | -22.7763 | 0.0000 | 0.0004 | 0.0000 |
Report data
This HTML file
