GENERAL INFO
| Title: | /heptacene-TTF cat_Hp-TTF-CN2_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521729 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C38H18N2S4 |
| 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: | -3160.88940595 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3160.8894059 | Eh |
Spin
S^2
S**2 before annihilation = 0.7924Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0001 | -13.7072 | 3.3867 | 14.1194 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -157.7703 | -271.7132 | -221.9727 | 0.0022 | 0.0001 | -51.9005 |
Report data
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