GENERAL INFO
| Title: | /anthracene-TTF cat_An-TTF_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521687 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C20H12S4 |
| 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: | -2361.88663440 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2361.8866344 | Eh |
Spin
S^2
S**2 before annihilation = 0.7920Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | -0.0003 | 3.0046 | 3.0046 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -80.6714 | -126.2568 | -146.7074 | 0.0003 | -0.0001 | -0.0007 |
Report data
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