GENERAL INFO
| Title: | /Zn frq_rev_frq_ts_6-5-Gp_Zn_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5607 |
| Program: | ADF 2019 |
| Author: | Santha Bhaskaran, Athul |
| Formula: | C40H6Zn |
| 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: | 1 |
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 | -429.4121 | eV |
| Kinetic Energy | 296.5557 | eV |
| Coulomb (Steric+OrbInt) Energy | 138.6861 | eV |
| XC Energy | -373.0498 | eV |
| Solvation | -0.1061 | eV |
| Dispersion Energy | -1.5426 | eV |
| Total Bonding Energy | -368.8689 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000011912 |
| Orthogonalized Fragments: | 0.00034585603335 |
| SCF: | 0.00113928614842 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 9.50018072 | 5.06956765 | 0.38059563 | -9.45447247 | -1.18072999 | -0.04570825 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 8.215028 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.799 | 35.459 | 57.962 | 138.220 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 200.193 | 201.970 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 89.284 | 95.246 | |
| G (kJ.mol-1 // kcal.mol-1) | -34915.3 // -8345 |
Timing
| Factor | |
|---|---|
| Cpu | 38259.74 |
| System | 139.30 |
| Elapsed | 38477.47 |
Report data
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