GENERAL INFO
| Title: | /heptacene-TTF cat_Hp-TTF-OH-CN-cis_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521735 |
| 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: | -3143.89445361 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3143.8944536 | Eh |
Spin
S^2
S**2 before annihilation = 0.7912Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5472 | -10.6753 | 3.0612 | 11.6583 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -163.5770 | -209.8643 | -233.3977 | -15.8026 | -16.3296 | -49.0060 |
Report data
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