GENERAL INFO
| Title: | /benzene-TTF cat_Bz-TTF-OH2_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521759 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C12H8O2S4 |
| 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: | -2205.07871352 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2205.0787135 | Eh |
Spin
S^2
S**2 before annihilation = 0.7958Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9399 | -1.1867 | 1.1491 | 2.5479 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2.6119 | -110.9327 | -131.7564 | -7.1425 | 7.3514 | -3.0795 |
Report data
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