GENERAL INFO
| Title: | /pentacene-TTF cat_Pn-TTF_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521790 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C28H16S4 |
| 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: | -2669.16622101 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2669.166221 | Eh |
Spin
S^2
S**2 before annihilation = 0.7855Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0001 | 0.0000 | 4.0110 | 4.0110 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -141.4448 | -124.8982 | -186.0279 | -0.0009 | -0.0007 | -0.0001 |
Report data
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