Title: | /L-N2H2/STEP_3_TS34 Freq_TS34_H06_S12g |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/376 |
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: | 6 |
Spin polarization: | 5 |
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 | -272.9060 | eV |
Kinetic Energy | 256.2585 | eV |
Coulomb (Steric+OrbInt) Energy | -4.3288 | eV |
XC Energy | -293.3368 | eV |
Solvation | -2.7050 | eV |
Dispersion Energy | -1.3444 | eV |
Total Bonding Energy | -318.3626 | eV |
Sum-of-Fragments: | 0.00002666923027 |
Orthogonalized Fragments: | 0.00225507948307 |
SCF: | 0.00057180005195 |
quad-xx | 29.71988091 |
quad-xy | -11.46018271 |
quad-xz | -4.83512419 |
quad-yy | -25.92451158 |
quad-yz | 13.13963448 |
quad-zz | -3.79536933 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.80226 |
Zero-point | 10.163769 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 44.108 | 35.427 | 88.109 | 167.643 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 248.044 | 249.822 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 92.841 | 98.802 | |
G (kJ.mol-1 // kcal.mol-1) | -29878.7 // -7141.2 |
Factor | |
---|---|
Cpu | 179567.66 |
System | 1777.16 |
Elapsed | 181412.65 |