GENERAL INFO
| Title: | KO2mT_freq |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1791 |
| 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: | 3 |
| Spin polarization: | 2 |
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 | 439.5573 | eV |
| Coulomb (Steric+OrbInt) Energy | -48.6941 | eV |
| XC Energy | -499.3806 | eV |
| Solvation | -4.6792 | eV |
| Dispersion Energy | -6.1724 | eV |
| Total Bonding Energy | -543.6569 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000024284 |
| Orthogonalized Fragments: | 0.00092797699279 |
| SCF: | 0.00214317683715 |
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)
Quadrupole Moment (Buckingham convention)
| quad-xx | -23.24920665 |
| quad-xy | -41.15462159 |
| quad-xz | 7.92057506 |
| quad-yy | 32.92008488 |
| quad-yz | 22.55188394 |
| quad-zz | -9.67087823 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.00362 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 23.043464 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.579 | 37.783 | 161.611 | 244.972 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 557.621 | 559.398 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 175.178 | 181.140 | |
| G (kJ.mol-1 // kcal.mol-1) | -50417.5 // -12050.1 |
Timing
| Factor | |
|---|---|
| Cpu | 54162.89 |
| System | 1724.90 |
| Elapsed | 57621.05 |
Report data
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