GENERAL INFO
| Title: | Freq_extradiol-product_S12g |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/209 |
| Program: | ADF 2013 |
| Author: | Angelone, Davide |
| Formula: | C 6 H 4 O 3 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.53000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 32.60000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-10 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -78.1891 | eV |
| Kinetic Energy | 69.4881 | eV |
| Coulomb (Steric+OrbInt) Energy | 2.8128 | eV |
| XC Energy | -81.5592 | eV |
| Solvation | -0.7421 | eV |
| Dispersion Energy | -0.1556 | eV |
| Total Bonding Energy | -88.3451 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000170575439 |
| Orthogonalized Fragments: | 0.00078101366251 |
| SCF: | 0.00027541223915 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Quadrupole Moment (Buckingham convention)
| quad-xx | -3.11497175 |
| quad-xy | 0.24856151 |
| quad-xz | 0.09178005 |
| quad-yy | 1.95869375 |
| quad-yz | 0.32845027 |
| quad-zz | 1.15627800 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.374246 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 40.360 | 28.562 | 12.461 | 81.382 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 57.066 | 58.843 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 19.110 | 25.071 | |
| G (kJ.mol-1 // kcal.mol-1) | -8376.8 // -2002.1 |
Timing
| Factor | |
|---|---|
| Cpu | 1102.25 |
| System | 8.08 |
| Elapsed | 1119.71 |
Input file
Report data
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