GENERAL INFO
| Title: | D |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8768 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 14 H 15 N 1 O 4 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Chloroform |
| Eps= 4.711300 | |
| Eps(inf)= 2.090627 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -898.073679102 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -898.0736791 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.7422 | -0.8460 | 2.4777 | 3.1449 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -108.0715 | -105.2253 | -101.8524 | 12.9378 | 15.0671 | 18.5326 |
Report data
This HTML file
