GENERAL INFO
| Title: | /Minima_Calculations/W05O16H0_int W05O16H0_int |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59115 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | O16W5 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -2 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| 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 | -158.4423 | eV |
| Kinetic Energy | 167.7814 | eV |
| Coulomb (Steric+OrbInt) Energy | -32.1845 | eV |
| XC Energy | -157.4731 | eV |
| Solvation | -6.5312 | eV |
| Total Bonding Energy | -186.8496 | eV |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 15.26826263 | 0.97956655 | 0.00000000 | 4.26174032 | 0.00000000 | -19.53000295 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.427330 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.064 | 36.905 | 88.994 | 172.964 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 47.055 | 48.833 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 81.532 | 87.493 | |
| G (kJ.mol-1 // kcal.mol-1) | -18037.2 // -4311 |
Timing
| Factor | |
|---|---|
| Cpu | 5306.29 |
| System | 396.57 |
| Elapsed | 5962.18 |
Report data
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