GENERAL INFO
| Title: | /L-N2H2/STEP_4_TS45 Freq_TS45e_H04_S12g |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/360 |
| 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: | 4 |
| Spin polarization: | 3 |
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 | -281.6776 | eV |
| Kinetic Energy | 273.2637 | eV |
| Coulomb (Steric+OrbInt) Energy | -10.6300 | eV |
| XC Energy | -295.4159 | eV |
| Solvation | -3.2682 | eV |
| Dispersion Energy | -1.3228 | eV |
| Total Bonding Energy | -319.0509 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000010464 |
| Orthogonalized Fragments: | 0.00033017651904 |
| SCF: | 0.00041705363829 |
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 | 11.82244848 |
| quad-xy | -18.00698190 |
| quad-xz | -7.11472625 |
| quad-yy | -18.71899661 |
| quad-yz | -13.72457694 |
| quad-zz | 6.89654813 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 3.75000 | 3.78159 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 10.189553 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.108 | 35.375 | 84.407 | 163.890 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 248.228 | 250.006 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 91.844 | 97.805 | |
| G (kJ.mol-1 // kcal.mol-1) | -29939.7 // -7155.8 |
Timing
| Factor | |
|---|---|
| Cpu | 137208.16 |
| System | 1923.20 |
| Elapsed | 139337.53 |
Report data
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