Title: | /L-N2Me2/STEP_4_TS45 Freq_TS45e_M04_S12g |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/258 |
Program: | ADF 2013 |
Author: | Angelone, Davide |
Formula: | C 22 H 24 Fe 1 N 4 O 4 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: | 1 |
Multiplicity: | 4 |
Spin polarization: | 3 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.53000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 32.60000 | |
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 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -298.1864 | eV |
Kinetic Energy | 285.0690 | eV |
Coulomb (Steric+OrbInt) Energy | -11.3189 | eV |
XC Energy | -323.2322 | eV |
Solvation | -2.6729 | eV |
Dispersion Energy | -1.6277 | eV |
Total Bonding Energy | -351.9692 | eV |
Sum-of-Fragments: | 0.00002673434326 |
Orthogonalized Fragments: | 0.00239730133047 |
SCF: | 0.00063653398523 |
quad-xx | 25.23310805 |
quad-xy | -25.75970908 |
quad-xz | 6.25614327 |
quad-yy | -0.32256293 |
quad-yz | -16.40357420 |
quad-zz | -24.91054512 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 3.75000 | 4.71158 |
Zero-point | 11.598640 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 44.293 | 35.752 | 93.751 | 173.796 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 282.512 | 284.289 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 102.581 | 108.542 | |
G (kJ.mol-1 // kcal.mol-1) | -32984.7 // -7883.5 |
Factor | |
---|---|
Cpu | 251805.58 |
System | 2617.75 |
Elapsed | 254423.42 |