GENERAL INFO
| Title: | gamma_-_W18O56(WO6)__10-_B3LYP_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312851 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O62W19 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( B3LYP == 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 | -592.641970 | eV |
| Kinetic Energy | 543.637365 | eV |
| Coulomb (Steric+OrbInt) Energy | 69.553190 | eV |
| XC Energy | -779.387804 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -758.839219 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000074331 |
| Orthogonalized Fragments: | 0.00215851325609 |
| SCF: | 0.00161494701385 |
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 |
|---|---|---|---|
| -0.86414502 | 1.04414155 | -0.04295992 | 1.045025 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 176.88444947 | 15.47634258 | -4.16783463 | 170.50944078 | -2.84325436 | -347.39389026 |
Timing
| Factor | |
|---|---|
| Cpu | 319135.52046200 |
| System | 4491.93316400 |
| Elapsed | 342653.15148306 |
Input file
Report data
This HTML file
