GENERAL INFO
| Title: | SP_D19banti |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/67263 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C14H17 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp nosymm - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -543.679782545 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -543.6797825 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.7113 | 3.1219 | -0.5692 | 4.1739 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -71.3285 | -53.8815 | -74.0960 | -2.2785 | 5.2910 | 1.8522 |
Report data
This HTML file
