GENERAL INFO
| Title: | /clnanographene/c54h18/sp/Cl3_c54h18 Cl3_c54h18 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490698 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Charapale, Omkar |
| Formula: | C54H18Cl |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2527.22941421 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2527.2294142 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -28.3407 | 0.1451 | 0.0027 | 28.3411 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -581.9470 | -304.8453 | -331.9075 | 0.5130 | 0.0244 | -0.0002 |
Report data
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