Title: | /L-N2H2/STEP_6 Freq_step6_H02_S12g |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/354 |
Program: | ADF 2013 |
Author: | Angelone, Davide |
Formula: | C 14 H 16 Fe 1 N 4 O 1 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | C(2V) |
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 | -202.2660 | eV |
Kinetic Energy | 187.7448 | eV |
Coulomb (Steric+OrbInt) Energy | -2.4646 | eV |
XC Energy | -211.0951 | eV |
Solvation | -2.6717 | eV |
Dispersion Energy | -0.9166 | eV |
Total Bonding Energy | -231.6690 | eV |
Sum-of-Fragments: | 0.00002500544685 |
Orthogonalized Fragments: | 0.00159272853006 |
SCF: | 0.00045830729737 |
quad-xx | 3.05081877 |
quad-xy | 0.00000000 |
quad-xz | 0.00000000 |
quad-yy | 30.48603154 |
quad-yz | 0.00000000 |
quad-zz | -33.53685031 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.75000 | 0.79451 |
Zero-point | 7.829674 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 43.110 | 31.763 | 50.018 | 124.891 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 188.814 | 190.591 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 60.866 | 66.828 | |
G (kJ.mol-1 // kcal.mol-1) | -21708.5 // -5188.5 |
Factor | |
---|---|
Cpu | 39740.18 |
System | 1554.09 |
Elapsed | 44270.55 |