Title: | /L-N2Me2/STEP_2 Freq_step2_M02_S12g |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/285 |
Program: | ADF 2013 |
Author: | Angelone, Davide |
Formula: | C 22 H 24 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 | -302.1466 | eV |
Kinetic Energy | 284.4894 | eV |
Coulomb (Steric+OrbInt) Energy | -6.6256 | eV |
XC Energy | -322.7421 | eV |
Solvation | -2.6716 | eV |
Dispersion Energy | -1.6260 | eV |
Total Bonding Energy | -351.3225 | eV |
Sum-of-Fragments: | 0.00002675405708 |
Orthogonalized Fragments: | 0.00248830826381 |
SCF: | 0.00060452761244 |
quad-xx | 11.11082614 |
quad-xy | -21.13789019 |
quad-xz | 0.79083465 |
quad-yy | 2.50210062 |
quad-yz | 11.72264146 |
quad-zz | -13.61292676 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.75000 | 0.79714 |
Zero-point | 11.685135 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 44.293 | 35.601 | 96.115 | 176.009 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 284.931 | 286.708 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 105.314 | 111.276 | |
G (kJ.mol-1 // kcal.mol-1) | -32915 // -7866.9 |
Factor | |
---|---|
Cpu | 316036.95 |
System | 3176.40 |
Elapsed | 319349.45 |