GENERAL INFO
| Title: | /L-N2Me2/STEP_4_TS45 Freq_TS45e_M02_S12g |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/259 |
| 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 |
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 | -301.6405 | eV |
| Kinetic Energy | 284.2900 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.9631 | eV |
| XC Energy | -322.6851 | eV |
| Solvation | -2.9692 | eV |
| Dispersion Energy | -1.6633 | eV |
| Total Bonding Energy | -351.6312 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00002673066387 |
| Orthogonalized Fragments: | 0.00241736579200 |
| SCF: | 0.00063219777648 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 17.38293953 |
| quad-xy | -17.65585812 |
| quad-xz | 7.14939583 |
| quad-yy | -19.81361970 |
| quad-yz | -20.57179596 |
| quad-zz | 2.43068018 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000 | 1.73384 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 11.636390 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.293 | 35.570 | 88.533 | 168.396 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 282.940 | 284.718 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 102.097 | 108.059 | |
| G (kJ.mol-1 // kcal.mol-1) | -32943.6 // -7873.7 |
Timing
| Factor | |
|---|---|
| Cpu | 270392.72 |
| System | 2449.60 |
| Elapsed | 272837.21 |
Input file
Report data
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