GENERAL INFO
| Title: | /L-N2Me2/STEP_5 Freq_step5i_M06_S12g |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/222 |
| 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: | 6 |
| Spin polarization: | 5 |
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
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.12 |
| System | 0.04 |
| Elapsed | 0.50 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.14 |
| System | 0.04 |
| Elapsed | 0.24 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.15 |
| System | 0.04 |
| Elapsed | 0.27 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.16 |
| System | 0.03 |
| Elapsed | 0.28 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.19 |
| System | 0.04 |
| Elapsed | 0.33 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -297.4885 | eV |
| Kinetic Energy | 286.2719 | eV |
| Coulomb (Steric+OrbInt) Energy | -14.5038 | eV |
| XC Energy | -323.1074 | eV |
| Solvation | -2.5049 | eV |
| Dispersion Energy | -1.7402 | eV |
| Total Bonding Energy | -353.0729 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00002669513352 |
| Orthogonalized Fragments: | 0.00253779650791 |
| SCF: | 0.00061719565599 |
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 | 17.93019157 |
| quad-xy | 24.84801677 |
| quad-xz | -14.33610557 |
| quad-yy | 5.01274152 |
| quad-yz | -5.20831216 |
| quad-zz | -22.94293309 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 8.75000 | 8.79869 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 11.603048 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.293 | 35.601 | 101.072 | 180.967 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 283.571 | 285.348 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 106.082 | 112.044 | |
| G (kJ.mol-1 // kcal.mol-1) | -33095.7 // -7910.1 |
Timing
| Factor | |
|---|---|
| Cpu | 127030.84 |
| System | 1043.28 |
| Elapsed | 136187.16 |
Input file
Report data
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