GENERAL INFO
| Title: | cA_BPPE_frq |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1304 |
| Program: | ADF 2017 |
| Author: | Swart, Marcel |
| Formula: | C36H31Fe2N6O5 |
| 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: | 1 |
| 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 | -466.8949 | eV |
| Kinetic Energy | 457.9955 | eV |
| Coulomb (Steric+OrbInt) Energy | -24.0828 | eV |
| XC Energy | -503.2178 | eV |
| Solvation | -1.8642 | eV |
| Dispersion Energy | -2.4417 | eV |
| Total Bonding Energy | -540.5059 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000018754 |
| Orthogonalized Fragments: | 0.00056418863738 |
| SCF: | 0.00072515247120 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 98.87325779 |
| quad-xy | 0.52450518 |
| quad-xz | 1.99716365 |
| quad-yy | -46.11681468 |
| quad-yz | 1.37051075 |
| quad-zz | -52.75644311 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 4.01757 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 16.348043 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.680 | 38.481 | 160.122 | 244.283 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 401.281 | 403.058 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 158.336 | 164.298 | |
| G (kJ.mol-1 // kcal.mol-1) | -50766.7 // -12133.5 |
Timing
| Factor | |
|---|---|
| Cpu | 58614.18 |
| System | 6518.52 |
| Elapsed | 69001.46 |
Report data
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