GENERAL INFO
| Title: | /dicobalt diCo_frq |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3457 |
| Program: | ADF 2017 |
| Author: | Swart, Marcel |
| Formula: | H30Co2N12O2 |
| 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: | 4 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Dielectric Constant (EPSL) | 37.50000 | |
| 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 | -162.7667 | eV |
| Kinetic Energy | 194.8894 | eV |
| Coulomb (Steric+OrbInt) Energy | -39.0484 | eV |
| XC Energy | -195.3258 | eV |
| Solvation | -24.5124 | eV |
| Dispersion Energy | -1.3777 | eV |
| Total Bonding Energy | -228.1416 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000004517 |
| Orthogonalized Fragments: | 0.00021554622865 |
| SCF: | 0.00047400553875 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Quadrupole Moment (Buckingham convention)
| quad-xx | 158.67723558 |
| quad-xy | -6.08402025 |
| quad-xz | 0.34297040 |
| quad-yy | -86.42228850 |
| quad-yz | -0.23015845 |
| quad-zz | -72.25494708 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 11.114203 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.436 | 34.057 | 73.381 | 150.874 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 268.707 | 270.485 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 82.336 | 88.297 | |
| G (kJ.mol-1 // kcal.mol-1) | -21066.3 // -5035 |
Timing
| Factor | |
|---|---|
| Cpu | 9382.52 |
| System | 413.05 |
| Elapsed | 10179.79 |
Report data
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