Title: | /L-N2H2/STEP_6 Freq_step6_H04_S12g |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/353 |
Program: | ADF 2014 |
Author: | Angelone, Davide |
Formula: | C 14 H 16 Fe 1 N 4 O 1 |
Calculation type: | Single point Quild (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 | -199.2341 | eV |
Kinetic Energy | 198.0260 | eV |
Coulomb (Steric+OrbInt) Energy | -12.3262 | eV |
XC Energy | -214.2134 | eV |
Solvation | -2.8938 | eV |
Dispersion Energy | -0.9242 | eV |
Total Bonding Energy | -231.5656 | eV |
Sum-of-Fragments: | 0.00000000008835 |
Orthogonalized Fragments: | 0.00021100558602 |
SCF: | 0.00029642113709 |
quad-xx | 29.72944370 |
quad-xy | -0.07086640 |
quad-xz | 0.05547989 |
quad-yy | 1.68070398 |
quad-yz | -6.27972764 |
quad-zz | -31.41014768 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 3.75000 | 3.78108 |
Zero-point | 7.812999 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 43.110 | 33.153 | 52.301 | 128.564 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 188.755 | 190.532 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 61.688 | 67.650 | |
G (kJ.mol-1 // kcal.mol-1) | -21703.4 // -5187.2 |
Factor | |
---|---|
Cpu | 45318.52 |
System | 845.76 |
Elapsed | 46164.09 |