GENERAL INFO
| Title: | /Methanol/Opt-freq Zn-L-2MeOH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320792 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | C14H25BrN4O3Zn |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Methanol | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.53000 | Å |
| Dielectric Constant (EPSL) | 32.60000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 | |
| COSMO surface area: | 1265.72263686 | |
| COSMO surface volume: | 2800.90330295 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -211.281638 | eV |
| Kinetic Energy | 254.268479 | eV |
| Coulomb (Steric+OrbInt) Energy | -62.781346 | eV |
| XC Energy | -234.908544 | eV |
| Solvation | -6.195219 | eV |
| Dispersion Energy | -2.296473 | eV |
| Total Bonding Energy | -263.194742 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000007686782 |
| Orthogonalized Fragments: | 0.00248623305682 |
| SCF: | 0.00407970285020 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 13.48542031 | 15.15079340 | 13.52533055 | 20.309631 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -58.94345947 | 165.78474208 | 123.91264916 | 43.17527206 | 102.59617782 | 15.76818741 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 10.419000 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.132751 | 35.617445 | 112.750926 | 192.494847 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 256.477785 | 258.255244 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 95.820717 | 101.782058 | |
| G (kJ.mol-1 // kcal.mol-1) | -24551.5 // -5868 |
Timing
| Factor | |
|---|---|
| Cpu | 6191.51285700 |
| System | 39.12896600 |
| Elapsed | 6258.09436393 |
Input file
Report data
This HTML file
