GENERAL INFO
| Title: | /No_Solvent/Reactants/Diol Diol |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6036 |
| Program: | ADF 2016 |
| Author: | González Fabra, Joan |
| Formula: | C 2 H 6 O 2 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -34.9035 | eV |
| Kinetic Energy | 45.8949 | eV |
| Coulomb (Steric+OrbInt) Energy | -15.6490 | eV |
| XC Energy | -48.6059 | eV |
| Dispersion Energy | -0.0722 | eV |
| Total Bonding Energy | -53.3357 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000000924 |
| Orthogonalized Fragments: | 0.00000095450642 |
| SCF: | 0.00000248019844 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.33863229 | -9.31812202 | -0.64053705 | -1.68713519 | 1.53937018 | 4.02576747 |
Report data
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