GENERAL INFO
| Title: | React |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/20573 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 7 H 11 N 1 O 2 |
| 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 | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -478.509064984 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -478.509065 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7436 | 2.6733 | 2.0982 | 3.4788 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -45.5737 | -54.4528 | -60.6270 | -5.3636 | 7.0437 | -4.1851 |
Report data
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