GENERAL INFO
| Title: | /heptacene-TTF cat_Hp-TTF-OH-CN-trans_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521737 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C37H19NOS4 |
| 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: | -3143.89266387 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3143.8926639 | Eh |
Spin
S^2
S**2 before annihilation = 0.7901Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.1865 | -9.4761 | 1.9596 | 10.5434 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -155.7243 | -219.8067 | -244.2796 | -14.7059 | -19.0733 | -37.9340 |
Report data
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