GENERAL INFO
| Title: | simnh2b3lyp_aq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33978 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Morán, Lucía |
| Formula: | C3H6N2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -227.400857575 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -227.4008576 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0003 | 4.6503 | 0.0018 | 4.6503 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -22.7098 | -38.2305 | -32.3965 | 0.0018 | -0.7204 | -0.0014 |
Report data
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