GENERAL INFO
| Title: | frq_c2_2_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1622 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C18H39FeN3O |
| 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 | -246.5068 | eV |
| Kinetic Energy | 286.1462 | eV |
| Coulomb (Steric+OrbInt) Energy | -65.1703 | eV |
| XC Energy | -305.8229 | eV |
| Solvation | -6.3429 | eV |
| Dispersion Energy | -2.1228 | eV |
| Total Bonding Energy | -339.8196 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000008994 |
| Orthogonalized Fragments: | 0.00026053877422 |
| SCF: | 0.00031705472918 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.19032395 |
| quad-xy | -0.00356408 |
| quad-xz | 0.01024789 |
| quad-yy | 11.17793105 |
| quad-yz | 0.02026339 |
| quad-zz | -22.36825501 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 15.139300 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.612 | 34.239 | 89.290 | 167.141 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 364.181 | 365.959 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 104.865 | 110.827 | |
| G (kJ.mol-1 // kcal.mol-1) | -31462.4 // -7519.7 |
Timing
| Factor | |
|---|---|
| Cpu | 63044.40 |
| System | 272.40 |
| Elapsed | 63379.22 |
Report data
This HTML file
