GENERAL INFO
| Title: | beta_-_W18O56(IO6)__9-_BP86_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312898 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | IO62W18 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -9 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -568.851188 | eV |
| Kinetic Energy | 398.391019 | eV |
| Coulomb (Steric+OrbInt) Energy | 139.371163 | eV |
| XC Energy | -576.313299 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -607.402305 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000077935 |
| Orthogonalized Fragments: | 0.00257268660043 |
| SCF: | 0.00166160501584 |
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 |
|---|---|---|---|
| 0.00962524 | 0.00000083 | -0.10575748 | 0.105757 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 150.91356234 | -0.00001848 | -0.10303500 | 150.87168248 | 0.00002371 | -301.78524481 |
Timing
| Factor | |
|---|---|
| Cpu | 4688.21150700 |
| System | 93.90314700 |
| Elapsed | 4848.58492494 |
Input file
Report data
This HTML file
