GENERAL INFO
| Title: | /nonacene-TTF cat_Nn-TTF-OH2_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521808 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C44H24O2S4 |
| 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: | -3434.15478599 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3434.154786 | Eh |
Spin
S^2
S**2 before annihilation = 0.8621Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1999 | 7.6059 | 3.0847 | 8.2949 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -157.1483 | -214.6455 | -269.0564 | -8.4465 | -5.0348 | -3.7375 |
Report data
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