GENERAL INFO
| Title: | A |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8775 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 16 H 18 N 1 O 6 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | -1 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: | -1126.70258992 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1126.7025899 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.3867 | -2.1574 | -2.3049 | 9.9033 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -157.3633 | -131.9075 | -163.2799 | 20.3161 | 7.5044 | 10.9330 |
Report data
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