GENERAL INFO
| Title: | /noDisp/complexes sin-nh3feco4axial |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15480 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 4 H 3 Fe 1 N 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: | -633.879061726 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -633.8790617 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.1447 | -0.1269 | -0.0414 | 5.1464 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -53.9407 | -72.3848 | -72.3891 | 0.4552 | 0.1491 | 0.0018 |
Report data
This HTML file
