GENERAL INFO
| Title: | alpha-_PW12O40__3-_PBE0_Vacuum_TZP_Li |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327913 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | Li3O40PW12 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -481.489278 | eV |
| Kinetic Energy | 631.743602 | eV |
| Coulomb (Steric+OrbInt) Energy | -183.967248 | eV |
| XC Energy | -564.550600 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -598.263523 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000731695589 |
| Orthogonalized Fragments: | 0.00544810606252 |
| SCF: | 0.00522317415240 |
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 |
|---|---|---|---|
| 0.79673221 | -0.66962987 | -0.94117998 | 1.155086 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -7.51857341 | -15.82074320 | 35.42666158 | 35.38545572 | -34.03648289 | -27.86688231 |
Timing
| Factor | |
|---|---|
| Cpu | 77294.98623900 |
| System | 2068.37772000 |
| Elapsed | 79914.64984798 |
Input file
Report data
This HTML file
