GENERAL INFO
| Title: | /Methanol/Opt-freq L |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320791 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | C12H17BrN4O |
| 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: | 0 |
| 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: | 1040.75194686 | |
| COSMO surface volume: | 2031.86195906 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -166.653594 | eV |
| Kinetic Energy | 203.094211 | eV |
| Coulomb (Steric+OrbInt) Energy | -51.755443 | eV |
| XC Energy | -189.622679 | eV |
| Solvation | -1.965452 | eV |
| Dispersion Energy | -1.544968 | eV |
| Total Bonding Energy | -208.447913 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000472365 |
| Orthogonalized Fragments: | 0.00137216151523 |
| SCF: | 0.00258964346709 |
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 |
|---|---|---|---|
| 1.08637350 | 6.84293507 | -1.01090175 | 6.917202 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.85619169 | 85.70674080 | -0.94957791 | 114.69368786 | 19.94608410 | -49.83749618 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 7.495620 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.109910 | 35.002486 | 65.493178 | 143.605574 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 182.643580 | 184.421039 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 63.447496 | 69.408838 | |
| G (kJ.mol-1 // kcal.mol-1) | -19517.2 // -4664.7 |
Timing
| Factor | |
|---|---|
| Cpu | 2323.03116400 |
| System | 18.92990700 |
| Elapsed | 2355.43560600 |
Input file
Report data
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