GENERAL INFO
| Title: | /etoh4_dicopper etoh4_diCu_G-XRAY_frq |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3498 |
| Program: | ADF 2017 |
| Author: | Swart, Marcel |
| Formula: | C44H60Cu2N10O6 |
| 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) | 2.53000 | Å |
| 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 | -601.2790 | eV |
| Kinetic Energy | 644.9324 | eV |
| Coulomb (Steric+OrbInt) Energy | -100.9179 | eV |
| XC Energy | -677.5943 | eV |
| Solvation | -5.0490 | eV |
| Dispersion Energy | -4.2843 | eV |
| Total Bonding Energy | -744.1922 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000018985 |
| Orthogonalized Fragments: | 0.00061435580760 |
| SCF: | 0.00092695563249 |
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 | 165.64792092 |
| quad-xy | 8.01943667 |
| quad-xz | 36.07769869 |
| quad-yy | -64.73367882 |
| quad-yz | -1.56099137 |
| quad-zz | -100.91424210 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.94254 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 26.874500 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.430 | 39.883 | 272.525 | 358.838 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 658.628 | 660.405 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 236.526 | 242.488 | |
| G (kJ.mol-1 // kcal.mol-1) | -69485.6 // -16607.5 |
Timing
| Factor | |
|---|---|
| Cpu | 288182.68 |
| System | 5719.94 |
| Elapsed | 295877.52 |
Report data
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