GENERAL INFO
| Title: | /nonacene-TTF cat_Nn-TTF-OH2-CN2_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521806 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C46H22N2O2S4 |
| 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: | -3618.61033769 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3618.6103377 | Eh |
Spin
S^2
S**2 before annihilation = 0.8517Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2115 | -12.1727 | 4.1230 | 12.9089 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -163.0831 | -333.4424 | -259.8636 | -1.3829 | 9.6880 | -55.4276 |
Report data
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