GENERAL INFO
| Title: | c2DU_frq |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1308 |
| Program: | ADF 2017 |
| Author: | Swart, Marcel |
| Formula: | C54H54Fe2N14O3 |
| 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: | 2 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Dielectric Constant (EPSL) | 37.50000 | |
| 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 | -741.6355 | eV |
| Kinetic Energy | 715.0637 | eV |
| Coulomb (Steric+OrbInt) Energy | -17.6900 | eV |
| XC Energy | -787.5171 | eV |
| Solvation | -5.1842 | eV |
| Dispersion Energy | -4.1696 | eV |
| Total Bonding Energy | -841.1326 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000020860 |
| Orthogonalized Fragments: | 0.00081939279670 |
| SCF: | 0.00111493869468 |
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 | 78.16165425 |
| quad-xy | -7.27554214 |
| quad-xz | -117.50561388 |
| quad-yy | -29.39581525 |
| quad-yz | 7.03033046 |
| quad-zz | -48.76583900 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 4.29380 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 27.127808 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.751 | 40.427 | 214.588 | 301.766 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 659.263 | 661.041 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 228.048 | 234.009 | |
| G (kJ.mol-1 // kcal.mol-1) | -78765.1 // -18825.3 |
Timing
| Factor | |
|---|---|
| Cpu | 196924.34 |
| System | 12903.12 |
| Elapsed | 216313.03 |
Report data
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