GENERAL INFO
| Title: | Mo5O17_2H_B3LYP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/26228 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | H2Mo5O17 |
| Calculation type: | Frequencies (Solvation) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| 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
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.102425 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.777 | 36.293 | 94.372 | 176.442 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 63.243 | 65.020 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 86.738 | 92.699 | |
| G (kJ.mol-1 // kcal.mol-1) | NaN // NaN |
Timing
| Factor | |
|---|---|
| Cpu | 37010.89 |
| System | 1070.26 |
| Elapsed | 38433.97 |
Report data
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