GENERAL INFO
| Title: | /nonacene-TTF cat_Nn-TTF-OH-CN-trans_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521812 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C45H23NOS4 |
| 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: | -3451.15727329 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3451.1572733 | Eh |
Spin
S^2
S**2 before annihilation = 0.8638Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.0596 | -8.6106 | 3.8328 | 9.9093 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.1653 | -279.9070 | -270.7400 | 18.3739 | 18.1465 | -42.8878 |
Report data
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