GENERAL INFO
| Title: | /noDisp/complexes sin-nhcmno3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15454 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 3 H 4 Mn 1 N 2 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: | -555.919232600 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -555.9192326 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.4819 | -0.1538 | 0.0099 | 7.4835 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -30.7792 | -43.3375 | -60.5244 | -0.1524 | 0.0144 | -0.0005 |
Report data
This HTML file
