GENERAL INFO
| Title: | /Gas-phase/HSE06 TS1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/477141 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Mates Torres, Eric |
| Formula: | C2H2O2 |
| 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: | -223.236933193 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -223.2369332 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2839 | 3.4425 | -0.0000 | 3.6741 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -25.7826 | -24.3949 | -22.3671 | -2.9011 | 0.0000 | -0.0000 |
Report data
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