GENERAL INFO
| Title: | alpha-_W18O54(SeO3)2__6_B3LYP_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312915 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O60Se2W18 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -4 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -611.246809 | eV |
| Kinetic Energy | 579.488898 | eV |
| Coulomb (Steric+OrbInt) Energy | -26.015812 | eV |
| XC Energy | -733.875406 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -791.649129 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000071855 |
| Orthogonalized Fragments: | 0.00256155222791 |
| SCF: | 0.00180761342337 |
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 |
|---|---|---|---|
| 0.01866354 | 0.01089702 | 0.00122969 | 0.010966 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 45.55812226 | 20.23989633 | 2.33080110 | -92.27631052 | -16.05007123 | 46.71818826 |
Timing
| Factor | |
|---|---|
| Cpu | 119714.90159900 |
| System | 1830.40722000 |
| Elapsed | 122562.15167999 |
Input file
Report data
This HTML file
