GENERAL INFO
| Title: | /Gas-phase/HSE06 H2C2O2_+_NH3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/477143 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Mates Torres, Eric |
| Formula: | C2H5NO2 |
| Calculation type: | Single point Structure |
| Method(s): | RHSEH1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -278.564377199 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -278.5643772 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.5567 | -1.9689 | 0.0083 | 3.2270 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -29.1945 | -33.6026 | -28.1112 | 1.7496 | -0.0297 | -0.0178 |
Report data
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