GENERAL INFO
| Title: | /Second_Set/8A 8A |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10115 |
| Program: | ADF 2016 |
| Author: | Petrus, Enric |
| Formula: | H4O7U |
| 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: |
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 | -46.9046 | eV |
| Kinetic Energy | 106.2112 | eV |
| Coulomb (Steric+OrbInt) Energy | -59.6813 | eV |
| XC Energy | -73.6660 | eV |
| Solvation | -8.2787 | eV |
| Total Bonding Energy | -82.3194 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00014854206248 |
| Orthogonalized Fragments: | 0.00021910769378 |
| SCF: | 0.00021398165756 |
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 |
|---|---|---|---|---|---|
| -79.72341792 | 32.18815043 | -22.26423138 | 40.33314460 | 6.93022875 | 39.39027332 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.553967 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.487 | 29.442 | 37.411 | 110.340 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 41.943 | 43.720 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 36.471 | 42.432 | |
| G (kJ.mol-1 // kcal.mol-1) | -7894.9 // -1886.9 |
Report data
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