GENERAL INFO
| Title: | frq_Cl_Cr_monomer_DMF_0_3 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4410 |
| Program: | ADF 2019 |
| Author: | Martins, Frederico |
| Formula: | C20H12ClCrN4 |
| 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: | 0 |
| 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) | 3.13000 | Å |
| Dielectric Constant (EPSL) | 37.00000 | |
| 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 | -250.1348 | eV |
| Kinetic Energy | 235.3113 | eV |
| Coulomb (Steric+OrbInt) Energy | -4.4793 | eV |
| XC Energy | -251.5709 | eV |
| Solvation | -0.9445 | eV |
| Dispersion Energy | -0.8964 | eV |
| Total Bonding Energy | -272.7146 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000023718 |
| Orthogonalized Fragments: | 0.00024440415718 |
| SCF: | 0.00040812837263 |
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 | 28.56852005 |
| quad-xy | 19.92007410 |
| quad-xz | 2.31217111 |
| quad-yy | 23.85731702 |
| quad-yz | 2.05314740 |
| quad-zz | -52.42583706 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 3.75000 | 3.82431 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 7.353111 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.812 | 34.976 | 64.750 | 143.539 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 180.193 | 181.970 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 75.290 | 81.251 | |
| G (kJ.mol-1 // kcal.mol-1) | -25728.2 // -6149.2 |
Timing
| Factor | |
|---|---|
| Cpu | 26193.67 |
| System | 113.16 |
| Elapsed | 26433.00 |
Report data
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