GENERAL INFO
| Title: | frq_t-stilbeneO_0_1_2220300_out |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5017 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C14H12O |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( 4. 2. 1 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(2) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 0 |
| 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 | -144.8437 | eV |
| Kinetic Energy | 164.9763 | eV |
| Coulomb (Steric+OrbInt) Energy | -33.5465 | eV |
| XC Energy | -154.8598 | eV |
| Solvation | -0.2070 | eV |
| Dispersion Energy | -0.9393 | eV |
| Total Bonding Energy | -169.4200 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000132232 |
| Orthogonalized Fragments: | 0.00015877742221 |
| SCF: | 0.00026796799878 |
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 | 9.35031889 |
| quad-xy | 1.81561109 |
| quad-xz | -0.00000000 |
| quad-yy | 4.44781040 |
| quad-yz | -0.00000000 |
| quad-zz | -13.79812929 |
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 | 5.810131 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 41.725 | 30.845 | 37.375 | 109.946 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 139.776 | 141.553 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 42.364 | 48.326 | |
| G (kJ.mol-1 // kcal.mol-1) | -15889 // -3797.6 |
Timing
| Factor | |
|---|---|
| Cpu | 1303.47 |
| System | 40.97 |
| Elapsed | 1370.85 |
Report data
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