GENERAL INFO
| Title: | /benzene-TTF dicat_Bz-TTF-OH-CN-trans_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521774 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C13H7NOS4 |
| Calculation type: | Single point Structure |
| Method(s): | wb97xd - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2221.73221862 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2221.7322186 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.9391 | 3.0276 | 0.7059 | 6.7035 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 42.8404 | -101.3016 | -124.2578 | -13.4689 | -14.1849 | -4.3717 |
Report data
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