Title: | /L-N2Me2/STEP_5_TS56 Freq_TS56i_M02_S12g |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/276 |
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 |
quad-xx | 0.00000000 |
quad-xy | 0.00000000 |
quad-xz | 0.00000000 |
quad-yy | 0.00000000 |
quad-yz | 0.00000000 |
quad-zz | 0.00000000 |
Factor | |
---|---|
Cpu | 0.13 |
System | 0.03 |
Elapsed | 0.42 |
quad-xx | 0.00000000 |
quad-xy | 0.00000000 |
quad-xz | 0.00000000 |
quad-yy | 0.00000000 |
quad-yz | 0.00000000 |
quad-zz | 0.00000000 |
Factor | |
---|---|
Cpu | 0.14 |
System | 0.04 |
Elapsed | 0.25 |
quad-xx | 0.00000000 |
quad-xy | 0.00000000 |
quad-xz | 0.00000000 |
quad-yy | 0.00000000 |
quad-yz | 0.00000000 |
quad-zz | 0.00000000 |
Factor | |
---|---|
Cpu | 0.15 |
System | 0.03 |
Elapsed | 0.26 |
quad-xx | 0.00000000 |
quad-xy | 0.00000000 |
quad-xz | 0.00000000 |
quad-yy | 0.00000000 |
quad-yz | 0.00000000 |
quad-zz | 0.00000000 |
Factor | |
---|---|
Cpu | 0.16 |
System | 0.04 |
Elapsed | 0.29 |
quad-xx | 0.00000000 |
quad-xy | 0.00000000 |
quad-xz | 0.00000000 |
quad-yy | 0.00000000 |
quad-yz | 0.00000000 |
quad-zz | 0.00000000 |
Factor | |
---|---|
Cpu | 0.19 |
System | 0.04 |
Elapsed | 0.31 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -299.7625 | eV |
Kinetic Energy | 280.8518 | eV |
Coulomb (Steric+OrbInt) Energy | -8.1163 | eV |
XC Energy | -321.4528 | eV |
Solvation | -2.8653 | eV |
Dispersion Energy | -1.5684 | eV |
Total Bonding Energy | -352.9135 | eV |
Sum-of-Fragments: | 0.00002682149693 |
Orthogonalized Fragments: | 0.00250277217206 |
SCF: | 0.00063297583195 |
quad-xx | 15.72226950 |
quad-xy | 1.39096126 |
quad-xz | 2.30996360 |
quad-yy | -10.25236389 |
quad-yz | -20.74017575 |
quad-zz | -5.46990561 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.75000 | 1.76536 |
Zero-point | 11.633831 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 44.293 | 35.886 | 97.711 | 177.891 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 283.735 | 285.512 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 104.695 | 110.657 | |
G (kJ.mol-1 // kcal.mol-1) | -33075.8 // -7905.3 |
Factor | |
---|---|
Cpu | 134291.23 |
System | 2005.30 |
Elapsed | 143619.64 |