GENERAL INFO
| Title: | SP_Benzyne |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319749 |
| Program: | Gaussian 16 EM64L-G16RevC.01 |
| Author: | Alves, Erick |
| Formula: | C6H4 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C2 | NOp | 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -230.966982045 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -230.966982 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 0.0000 | 2.4881 | 2.4881 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -37.3733 | -28.0669 | -34.6816 | -0.0000 | 0.0000 | 0.0000 |
Report data
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