GENERAL INFO
| Title: | /2V/V_Oxidation/V2_O2/TS_O2_Triplet/Freq Freq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6069 |
| Program: | ADF 2016 |
| Author: | González Fabra, Joan |
| Formula: | C 42 H 24 Cl 12 N 2 O 8 V 2 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| 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 | -554.7654 | eV |
| Kinetic Energy | 482.3614 | eV |
| Coulomb (Steric+OrbInt) Energy | 42.9493 | eV |
| XC Energy | -544.9854 | eV |
| Solvation | -1.2358 | eV |
| Dispersion Energy | -2.9260 | eV |
| Total Bonding Energy | -578.6018 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000016227 |
| Orthogonalized Fragments: | 0.00120976430310 |
| SCF: | 0.00211206616815 |
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 |
|---|---|---|---|---|---|
| -80.46079728 | -8.51573065 | 7.55834252 | 84.46672024 | -55.98897811 | -4.00592296 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.03085 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 15.244012 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.139 | 41.743 | 217.581 | 306.462 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 384.920 | 386.697 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 213.165 | 219.127 | |
| G (kJ.mol-1 // kcal.mol-1) | -54588.5 // -13047 |
Report data
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