GENERAL INFO
| Title: | /L-N2H2/STEP_4_TS45 Freq_TS45i_H02_S12g |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/364 |
| Program: | ADF 2014 |
| Author: | Angelone, Davide |
| Formula: | C 20 H 20 Fe 1 N 4 O 4 |
| 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 |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 2 |
| Spin polarization: | 1 |
Solvation input
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -280.0024 | eV |
| Kinetic Energy | 273.4325 | eV |
| Coulomb (Steric+OrbInt) Energy | -12.9883 | eV |
| XC Energy | -294.8942 | eV |
| Solvation | -3.2949 | eV |
| Dispersion Energy | -1.3321 | eV |
| Total Bonding Energy | -319.0794 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000010458 |
| Orthogonalized Fragments: | 0.00033753199077 |
| SCF: | 0.00040937288261 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 23.34203379 |
| quad-xy | -23.58832914 |
| quad-xz | -8.27065346 |
| quad-yy | -33.51593033 |
| quad-yz | -14.82615865 |
| quad-zz | 10.17389653 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000 | 1.76189 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 10.165623 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.108 | 35.371 | 83.848 | 163.327 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 247.636 | 249.413 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 91.359 | 97.321 | |
| G (kJ.mol-1 // kcal.mol-1) | -29944.2 // -7156.8 |
Timing
| Factor | |
|---|---|
| Cpu | 126556.28 |
| System | 2053.95 |
| Elapsed | 128605.79 |
Report data
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