GENERAL INFO
| Title: | gamma_-_W18O56(TeO6)__10-_PBE0_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312870 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O62TeW18 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -10 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -614.857845 | eV |
| Kinetic Energy | 521.651983 | eV |
| Coulomb (Steric+OrbInt) Energy | 137.096525 | eV |
| XC Energy | -851.757699 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -807.867035 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000072816 |
| Orthogonalized Fragments: | 0.00250600089754 |
| SCF: | 0.00173534843237 |
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 |
|---|---|---|---|
| -0.03879854 | 0.00000199 | -0.00000029 | 0.000002 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 168.47033487 | -0.00001652 | 0.00013385 | 168.63700540 | -0.00012833 | -337.10734027 |
Timing
| Factor | |
|---|---|
| Cpu | 192171.09055800 |
| System | 2710.86178000 |
| Elapsed | 205235.82029319 |
Input file
Report data
This HTML file
