GENERAL INFO
| Title: | SP_B1S |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79263 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | García-Padilla, Eduardo |
| Formula: | C53H48FeN6OS2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3372.81444163 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3372.8144416 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.0447 | -0.1539 | 15.3054 | 15.6061 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -293.5826 | -431.3581 | -321.5567 | -16.3136 | -3.7513 | -3.9453 |
Report data
This HTML file
