GENERAL INFO
| Title: | /heptacene-TTF cat_Hp-TTF-OH2_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521733 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C36H20O2S4 |
| Calculation type: | Single point Structure |
| Method(s): | wb97xd - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3126.89113461 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3126.8911346 | Eh |
Spin
S^2
S**2 before annihilation = 0.7869Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.4474 | 6.7501 | 3.9336 | 7.9455 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -161.3935 | -174.9970 | -229.2211 | -7.7797 | -5.8647 | 3.9747 |
Report data
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