Title: | /L-N2H2/STEP_2_TS23 Freq_TS23_H04_S12g |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/351 |
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: | 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 | -275.5497 | eV |
Kinetic Energy | 254.9172 | eV |
Coulomb (Steric+OrbInt) Energy | -0.8136 | eV |
XC Energy | -293.6414 | eV |
Solvation | -2.4660 | eV |
Dispersion Energy | -1.3263 | eV |
Total Bonding Energy | -318.8799 | eV |
Sum-of-Fragments: | 0.00002666188232 |
Orthogonalized Fragments: | 0.00235688111741 |
SCF: | 0.00056866555219 |
quad-xx | 22.04145439 |
quad-xy | -7.46676688 |
quad-xz | -4.53310314 |
quad-yy | -21.29314526 |
quad-yz | 8.35774931 |
quad-zz | -0.74830913 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 3.75000 | 3.89534 |
Zero-point | 10.207894 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 44.108 | 35.436 | 85.484 | 165.028 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 248.859 | 250.636 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 92.183 | 98.144 | |
G (kJ.mol-1 // kcal.mol-1) | -29922 // -7151.5 |
Factor | |
---|---|
Cpu | 180279.89 |
System | 1737.32 |
Elapsed | 182037.85 |