GENERAL INFO
| Title: | MeO2CCHN2_tzvpd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323335 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C3H4N2O2 |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -376.367027960 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -376.367028 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.2145 | -1.7671 | 0.7007 | 2.9185 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -32.6479 | -40.4165 | -33.0215 | 2.3055 | -1.2391 | -1.7527 |
Report data
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