Title: | /L-N2Me2/STEP_4_TS45 Freq_TS45e_M06_S12g |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/255 |
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: | 6 |
Spin polarization: | 5 |
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 | -297.8613 | eV |
Kinetic Energy | 285.3161 | eV |
Coulomb (Steric+OrbInt) Energy | -11.8526 | eV |
XC Energy | -323.3018 | eV |
Solvation | -2.6102 | eV |
Dispersion Energy | -1.6243 | eV |
Total Bonding Energy | -351.9341 | eV |
Sum-of-Fragments: | 0.00002673166986 |
Orthogonalized Fragments: | 0.00239566095934 |
SCF: | 0.00064966006319 |
quad-xx | 28.51446921 |
quad-xy | 27.22064936 |
quad-xz | -6.06356755 |
quad-yy | -3.08320594 |
quad-yz | -16.57368241 |
quad-zz | -25.43126327 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.80229 |
Zero-point | 11.602469 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 44.293 | 35.758 | 99.614 | 179.666 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 283.164 | 284.942 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 104.480 | 110.442 | |
G (kJ.mol-1 // kcal.mol-1) | -32985.9 // -7883.8 |
Factor | |
---|---|
Cpu | 234287.02 |
System | 2138.10 |
Elapsed | 236474.34 |