GENERAL INFO
| Title: | /heptacene-TTF dicat_Hp-TTF-OH-CN-trans_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521746 |
| 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: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3143.55324870 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3143.5532487 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.3393 | -15.3473 | 0.2177 | 15.7079 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -43.3016 | -134.7288 | -247.9587 | -20.8745 | -9.6643 | -25.9661 |
Report data
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