GENERAL INFO
| Title: | /B3LYPD3_calculations alkyne |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9932 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 8 H 6 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetone |
| Eps= 20.493000 | |
| Eps(inf)= 1.846337 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -308.494717503 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -308.4947175 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0327 | 0.5241 | -0.0005 | 1.1581 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -40.5540 | -47.6348 | -41.5723 | -7.0975 | -0.1879 | -0.3588 |
Report data
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