GENERAL INFO
| Title: | SP_AcCN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319745 |
| Program: | Gaussian 16 EM64L-G16RevC.01 |
| Author: | Alves, Erick |
| Formula: | C2H3N |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C3V | NOp | 6 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -132.798425797 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -132.7984258 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0000 | 0.0000 | -5.2075 | 5.2075 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -17.2350 | -17.2350 | -21.2494 | -0.0000 | 0.0000 | -0.0000 |
Report data
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