GENERAL INFO
| Title: | /DCM_FES/propyne propyne_sp_dcm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/302107 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C3H4 |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -116.551197155 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -116.5511972 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3694 | -0.5252 | -0.9098 | 1.1136 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -19.8465 | -18.9665 | -17.3528 | 0.3254 | 0.5286 | 1.4992 |
Report data
This HTML file
