GENERAL INFO
| Title: | /noDisp/complexes sin-sime3feco4axial |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15015 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 7 H 9 Fe 1 O 4 Si 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: | -986.674438839 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -986.6744388 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.4094 | 0.0000 | 0.0001 | 2.4094 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -117.0191 | -113.4693 | -113.4505 | -0.0032 | 0.0030 | 0.0004 |
Report data
This HTML file
