GENERAL INFO
| Title: | /2V/V_Oxidation/V2_O2/V2_O2/Freq Freq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6067 |
| Program: | ADF 2016 |
| Author: | González Fabra, Joan |
| Formula: | C 42 H 24 Cl 12 N 2 O 8 V 2 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -558.6915 | eV |
| Kinetic Energy | 517.9766 | eV |
| Coulomb (Steric+OrbInt) Energy | 10.8642 | eV |
| XC Energy | -549.7203 | eV |
| Solvation | -1.1206 | eV |
| Dispersion Energy | -3.1127 | eV |
| Total Bonding Energy | -583.8044 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000017540 |
| Orthogonalized Fragments: | 0.00003050168674 |
| SCF: | 0.00001602075101 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -82.51501192 | -2.06680472 | 4.24416850 | 80.42132326 | -49.52798398 | 2.09368866 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.03620 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 15.323707 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.139 | 41.543 | 231.699 | 320.381 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 388.428 | 390.206 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 221.407 | 227.368 | |
| G (kJ.mol-1 // kcal.mol-1) | -55093.1 // -13167.6 |
Report data
This HTML file
