GENERAL INFO
| Title: | B |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8773 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 14 H 14 N 1 O 4 |
| 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: | -897.593624927 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -897.5936249 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.8806 | -8.2508 | 1.5425 | 12.2196 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -133.5373 | -121.7129 | -116.6526 | 31.4942 | 0.5546 | 8.4096 |
Report data
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