GENERAL INFO
| Title: | LiO2mT_freq |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1788 |
| Program: | ADF |
| Author: | D’Amore, Lorenzo |
| Formula: | C29H57Cu2LiN8O2 |
| 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 | -423.9130 | eV |
| Kinetic Energy | 438.9985 | eV |
| Coulomb (Steric+OrbInt) Energy | -49.7754 | eV |
| XC Energy | -498.4847 | eV |
| Solvation | -4.7390 | eV |
| Dispersion Energy | -5.9451 | eV |
| Total Bonding Energy | -543.8587 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000024196 |
| Orthogonalized Fragments: | 0.00094659051495 |
| SCF: | 0.00216038595001 |
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 | -286.81388298 |
| quad-xy | -51.51540479 |
| quad-xz | 20.31067598 |
| quad-yy | -233.66492323 |
| quad-yz | 28.20673494 |
| quad-zz | 520.47880621 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.00332 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 23.088983 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.442 | 37.671 | 156.994 | 240.108 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 558.247 | 560.024 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 174.248 | 180.210 | |
| G (kJ.mol-1 // kcal.mol-1) | -50428.3 // -12052.6 |
Timing
| Factor | |
|---|---|
| Cpu | 89493.04 |
| System | 1652.66 |
| Elapsed | 91766.75 |
Report data
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