GENERAL INFO
| Title: | /Gas-phase/HSE06 TS2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/477144 |
| 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: | -278.550827681 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -278.5508277 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.8101 | -2.6362 | 0.0312 | 5.4852 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -29.6419 | -33.7101 | -28.0119 | 0.0964 | -0.0884 | -0.1196 |
Report data
This HTML file
