GENERAL INFO
| Title: | /anthracene-TTF dicat_An-TTF-OH-CN-cis_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521693 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C21H11NOS4 |
| 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: | -2529.00999070 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2529.0099907 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.8526 | 0.0013 | -1.4091 | 5.0530 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -5.0965 | -131.6520 | -154.1574 | -0.0033 | -28.5876 | 0.0002 |
Report data
This HTML file
