GENERAL INFO
| Title: | frq_ts1_III-IVa_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4715 |
| Program: | ADF 2019 |
| Author: | Mollfulleda, Rosa |
| Formula: | C32H29IN2Ni |
| 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 |
| Spin polarization: | 0 |
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 | -354.2506 | eV |
| Kinetic Energy | 360.8007 | eV |
| Coulomb (Steric+OrbInt) Energy | -39.1419 | eV |
| XC Energy | -385.4723 | eV |
| Solvation | -0.9927 | eV |
| Dispersion Energy | -2.0507 | eV |
| Total Bonding Energy | -421.1075 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000026694 |
| Orthogonalized Fragments: | 0.00035413222439 |
| SCF: | 0.00063859826239 |
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 | -43.17738659 |
| quad-xy | 6.89568920 |
| quad-xz | -12.10366805 |
| quad-yy | 21.89769845 |
| quad-yz | -4.02257663 |
| quad-zz | 21.27968815 |
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 | 13.999377 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.186 | 37.466 | 110.606 | 193.257 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 339.577 | 341.355 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 114.127 | 120.088 | |
| G (kJ.mol-1 // kcal.mol-1) | -39441.1 // -9426.6 |
Timing
| Factor | |
|---|---|
| Cpu | 35665.75 |
| System | 784.29 |
| Elapsed | 36737.13 |
Report data
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