GENERAL INFO
| Title: | alpha-_PW12O40__3-_BP86_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312965 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O40PW12 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | T(D) |
MOLECULAR INFO
| Charge: | -3 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -403.002162 | eV |
| Kinetic Energy | 322.830631 | eV |
| Coulomb (Steric+OrbInt) Energy | 12.376400 | eV |
| XC Energy | -375.959155 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -443.754286 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000050737 |
| Orthogonalized Fragments: | 0.00155782658501 |
| SCF: | 0.00109013894982 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.00000000 | 0.00000000 | -0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -0.00000000 | -0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | -0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 654.01028100 |
| System | 53.44879300 |
| Elapsed | 740.04954004 |
Input file
Report data
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