GENERAL INFO
| Title: | /anthracene-TTF dicat_An-TTF-OH2_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521691 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C20H12O2S4 |
| 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: | -2512.02700558 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2512.0270056 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.8596 | -1.0224 | -1.4539 | 3.3670 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 49.4699 | -128.1909 | -154.3127 | -6.9213 | -9.2256 | 2.9409 |
Report data
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