GENERAL INFO
| Title: | frq_c2-bu4n_0_6_inp |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3640 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C41H93FeN6Si3 |
| 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: | 6 |
| Spin polarization: | 5 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.18000 | Å |
| Dielectric Constant (EPSL) | 7.58000 | |
| 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 | -526.1528 | eV |
| Kinetic Energy | 691.1050 | eV |
| Coulomb (Steric+OrbInt) Energy | -228.0973 | eV |
| XC Energy | -730.1408 | eV |
| Solvation | -0.4035 | eV |
| Dispersion Energy | -4.6946 | eV |
| Total Bonding Energy | -798.3839 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000029079 |
| Orthogonalized Fragments: | 0.00073791229348 |
| SCF: | 0.00077582507812 |
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 | 76.99871566 |
| quad-xy | 0.02694512 |
| quad-xz | -7.67781882 |
| quad-yy | -37.52259029 |
| quad-yz | 0.31154250 |
| quad-zz | -39.47612537 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 8.75000 | 8.76223 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 34.511651 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.952 | 39.657 | 285.238 | 370.847 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 838.802 | 840.579 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 264.319 | 270.281 | |
| G (kJ.mol-1 // kcal.mol-1) | -73975.5 // -17680.6 |
Timing
| Factor | |
|---|---|
| Cpu | 369485.87 |
| System | 2373.36 |
| Elapsed | 372625.62 |
Report data
This HTML file
