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 |
Charge: |
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 |
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 |
Sum-of-Fragments: | 0.00000000016227 |
Orthogonalized Fragments: | 0.00120976430310 |
SCF: | 0.00211206616815 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-80.46079728 | -8.51573065 | 7.55834252 | 84.46672024 | -55.98897811 | -4.00592296 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.03085 |
Zero-point | 15.244012 | eV |
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 |