GENERAL INFO
| Title: | /Water/Opt-freq Zn-2L |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320815 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | C24H34Br2N8O2Zn |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(2) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Water | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| 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: | 1801.35552827 | |
| COSMO surface volume: | 4079.10151745 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -347.160360 | eV |
| Kinetic Energy | 405.609993 | eV |
| Coulomb (Steric+OrbInt) Energy | -88.481588 | eV |
| XC Energy | -373.167134 | eV |
| Solvation | -5.957228 | eV |
| Dispersion Energy | -4.232780 | eV |
| Total Bonding Energy | -413.389108 | eV |
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 |
|---|---|---|---|
| -0.00000000 | 0.00000000 | 3.70944112 | 3.709441 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 17.68731795 | -53.74482157 | -0.00000000 | -18.72682050 | 0.00000000 | 1.03950255 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 15.162067 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.469346 | 36.634011 | 159.832972 | 241.930054 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 373.203019 | 374.980477 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 144.339760 | 150.301101 | |
| G (kJ.mol-1 // kcal.mol-1) | -38616.4 // -9229.5 |
Timing
| Factor | |
|---|---|
| Cpu | 14841.42004600 |
| System | 80.93014600 |
| Elapsed | 14977.72282815 |
Input file
Report data
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