Title: | /L-N2Me2/STEP_6 Freq_step6_M06_S12g |
Browse item: | https://iochem.udg.edu:443/browse/handle/100/233 |
Program: | ADF 2013 |
Author: | Angelone, Davide |
Formula: | C 16 H 20 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: | 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 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.13 |
System | 0.03 |
Elapsed | 0.59 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.16 |
System | 0.03 |
Elapsed | 0.25 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.17 |
System | 0.03 |
Elapsed | 0.26 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.16 |
System | 0.04 |
Elapsed | 0.25 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.20 |
System | 0.04 |
Elapsed | 0.29 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -216.6417 | eV |
Kinetic Energy | 214.0641 | eV |
Coulomb (Steric+OrbInt) Energy | -15.4193 | eV |
XC Energy | -242.4308 | eV |
Solvation | -2.7302 | eV |
Dispersion Energy | -1.1311 | eV |
Total Bonding Energy | -264.2888 | eV |
Sum-of-Fragments: | 0.00002509289991 |
Orthogonalized Fragments: | 0.00167290935696 |
SCF: | 0.00049230666293 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
29.86982482 | 0.00000000 | 0.00000000 | -0.20297943 | 0.00000000 | -29.66684539 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.76385 |
Zero-point | 9.240099 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 43.367 | 32.353 | 65.177 | 140.897 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 223.815 | 225.592 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 73.717 | 79.679 | |
G (kJ.mol-1 // kcal.mol-1) | -24729.4 // -5910.5 |
Factor | |
---|---|
Cpu | 35050.56 |
System | 79.63 |
Elapsed | 35158.77 |