GENERAL INFO
| Title: | KO2m_freq |
| Browse item: | https://iochem.udg.edu:443/browse/handle/100/1792 |
| Program: | ADF |
| Author: | D’Amore, Lorenzo |
| Formula: | C29H57Cu2N8O2K |
| Calculation type: | Single point (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: | 2 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.18000 | Å |
| Dielectric Constant (EPSL) | 7.58000 | |
| 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 | -424.2879 | eV |
| Kinetic Energy | 438.8811 | eV |
| Coulomb (Steric+OrbInt) Energy | -48.1441 | eV |
| XC Energy | -499.2651 | eV |
| Solvation | -4.6738 | eV |
| Dispersion Energy | -6.1724 | eV |
| Total Bonding Energy | -543.6621 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000024284 |
| Orthogonalized Fragments: | 0.00092797699174 |
| SCF: | 0.00214333212508 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -23.57757184 | -41.12402312 | 8.86869064 | 32.70403382 | 22.22936372 | -9.12646198 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.91661 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 23.042236 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.579 | 37.783 | 161.532 | 244.894 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 557.592 | 559.369 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 175.205 | 181.167 | |
| G (kJ.mol-1 // kcal.mol-1) | -50418 // -12050.2 |
Timing
| Factor | |
|---|---|
| Cpu | 68874.76 |
| System | 1632.84 |
| Elapsed | 70959.79 |
Report data
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