Title: | /L-N2H2/STEP_2_TS23 Freq_TS23_H02_S12g |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/347 |
Program: | ADF 2013 |
Author: | Angelone, Davide |
Formula: | C 20 H 20 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: | 2 |
Spin polarization: | 1 |
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 | -281.3343 | eV |
Kinetic Energy | 258.5368 | eV |
Coulomb (Steric+OrbInt) Energy | 1.5819 | eV |
XC Energy | -293.8615 | eV |
Solvation | -2.5870 | eV |
Dispersion Energy | -1.3247 | eV |
Total Bonding Energy | -318.9888 | eV |
Sum-of-Fragments: | 0.00002668045062 |
Orthogonalized Fragments: | 0.00237462179299 |
SCF: | 0.00059181393668 |
quad-xx | 13.75853128 |
quad-xy | -6.66186393 |
quad-xz | 5.77355711 |
quad-yy | -17.38907474 |
quad-yz | -6.90335352 |
quad-zz | 3.63054346 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.75000 | 0.76348 |
Zero-point | 10.207482 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 44.108 | 35.327 | 80.981 | 160.416 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 248.453 | 250.230 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 91.665 | 97.627 | |
G (kJ.mol-1 // kcal.mol-1) | -29928.4 // -7153.1 |
Factor | |
---|---|
Cpu | 187202.25 |
System | 1815.15 |
Elapsed | 189057.77 |