GENERAL INFO
| Title: | /Water/Opt-freq HL |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320809 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | C12H18BrN4O |
| 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: | 1 |
| 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: | 1049.04096437 | |
| COSMO surface volume: | 1977.63668420 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -171.099600 | eV |
| Kinetic Energy | 202.541833 | eV |
| Coulomb (Steric+OrbInt) Energy | -48.825003 | eV |
| XC Energy | -186.274211 | eV |
| Solvation | -3.387683 | eV |
| Dispersion Energy | -1.514209 | eV |
| Total Bonding Energy | -208.558879 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000472397 |
| Orthogonalized Fragments: | 0.00138454467876 |
| SCF: | 0.00262946484601 |
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 |
|---|---|---|---|
| 6.30329678 | 16.24737631 | 6.34816033 | 17.443520 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -116.16564273 | 160.14272981 | 49.40795630 | 165.07765757 | 113.75257066 | -48.91201484 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 7.848613 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.122460 | 35.052687 | 60.899807 | 139.074954 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 190.438511 | 192.215970 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 62.782336 | 68.743678 | |
| G (kJ.mol-1 // kcal.mol-1) | -19489.6 // -4658.1 |
Timing
| Factor | |
|---|---|
| Cpu | 3169.71272200 |
| System | 29.39022600 |
| Elapsed | 3219.43516707 |
Input file
Report data
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