GENERAL INFO
| Title: | alpha-_W18O54(PO4)2__6-_BP86_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312889 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O62P2W18 |
| Calculation type: | Geometry optimization Frequencies (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -6 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -617.583441 | eV |
| Kinetic Energy | 481.116730 | eV |
| Coulomb (Steric+OrbInt) Energy | 57.380252 | eV |
| XC Energy | -589.640501 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -668.726960 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000078091 |
| Orthogonalized Fragments: | 0.00247203003727 |
| SCF: | 0.00179524973109 |
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 |
|---|---|---|---|
| 0.01382021 | -0.00842332 | 0.01135894 | 0.014141 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 68.12685996 | 39.32667406 | 60.01714558 | 15.15443979 | -112.92375650 | -83.28129975 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 5.957711 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 50.972605 | 44.459056 | 362.236196 | 457.674133 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 195.841852 | 197.619304 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 344.327072 | 350.288413 | |
| G (kJ.mol-1 // kcal.mol-1) | -64263.9 // -15359.5 |
Timing
| Factor | |
|---|---|
| Cpu | 47970.82168000 |
| System | 583.15437600 |
| Elapsed | 49195.62171912 |
Input file
Report data
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