GENERAL INFO
| Title: | beta_-_W18O56(IO6)__9-_B3LYP_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312896 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | IO62W18 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -9 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -594.642856 | eV |
| Kinetic Energy | 512.537153 | eV |
| Coulomb (Steric+OrbInt) Energy | 98.729500 | eV |
| XC Energy | -768.122735 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -751.498938 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000073474 |
| Orthogonalized Fragments: | 0.00267153892175 |
| SCF: | 0.00172099174247 |
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 |
|---|---|---|---|
| 0.01012136 | -0.00000262 | -0.13806737 | 0.138067 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 150.76947362 | -0.00000170 | -0.15836403 | 150.82133646 | 0.00002437 | -301.59081008 |
Timing
| Factor | |
|---|---|
| Cpu | 179706.33020600 |
| System | 2193.39803900 |
| Elapsed | 186311.49645400 |
Input file
Report data
This HTML file
