GENERAL INFO
| Title: | /ADF/Expansion_Dataset/UO2_OH_NO3_xH2O/UO2_H2O UO2_H2O |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/22043 |
| Program: | ADF 2016 |
| Author: | Petrus, Enric |
| Formula: | H3NO7U |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 0 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.18000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 12.40000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -65.5641 | eV |
| Kinetic Energy | 99.8728 | eV |
| Coulomb (Steric+OrbInt) Energy | -46.1639 | eV |
| XC Energy | -65.1257 | eV |
| Solvation | -1.1479 | eV |
| Total Bonding Energy | -78.1288 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00014854238306 |
| Orthogonalized Fragments: | 0.00022933876534 |
| SCF: | 0.00022629785454 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.60843726 | -8.22312825 | 6.03149968 | 4.31637253 | 0.42242970 | -7.92480979 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.477118 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.594 | 30.141 | 32.614 | 106.349 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 39.225 | 41.003 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 30.023 | 35.985 | |
| G (kJ.mol-1 // kcal.mol-1) | -7496.9 // -1791.8 |
Report data
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