Title: | /L-N2H2/STEP_2 Freq_step2_H02_S12g |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/321 |
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 | -281.5911 | eV |
Kinetic Energy | 258.9128 | eV |
Coulomb (Steric+OrbInt) Energy | 1.2338 | eV |
XC Energy | -293.5123 | eV |
Solvation | -2.7739 | eV |
Dispersion Energy | -1.3359 | eV |
Total Bonding Energy | -319.0665 | eV |
Sum-of-Fragments: | 0.00002664442896 |
Orthogonalized Fragments: | 0.00239448374612 |
SCF: | 0.00057747872046 |
quad-xx | 8.05924423 |
quad-xy | -11.25951321 |
quad-xz | -4.70430711 |
quad-yy | -14.16107884 |
quad-yz | 5.96286336 |
quad-zz | 6.10183460 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.75000 | 0.82411 |
Zero-point | 10.216157 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 44.108 | 35.331 | 84.926 | 164.365 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 249.116 | 250.893 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 93.459 | 99.421 | |
G (kJ.mol-1 // kcal.mol-1) | -29938.1 // -7155.4 |
Factor | |
---|---|
Cpu | 612670.86 |
System | 5907.86 |
Elapsed | 626383.20 |