GENERAL INFO
| Title: | /Opt dmf_opt-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323379 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C3H7NO |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( 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: | DMFA | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.13000 | Å |
| Dielectric Constant (EPSL) | 37.00000 | |
| 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: | 412.69823653 | |
| COSMO surface volume: | 658.25089575 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.305867 | eV |
| Kinetic Energy | 68.697736 | eV |
| Coulomb (Steric+OrbInt) Energy | -24.027160 | eV |
| XC Energy | -67.079854 | eV |
| Solvation | -0.462431 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -72.177584 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000042030 |
| Orthogonalized Fragments: | 0.00012999135704 |
| SCF: | 0.00050815467247 |
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 |
|---|---|---|---|
| -2.16541605 | 0.91415135 | 0.13273169 | 0.923737 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -7.19858456 | 8.32262791 | 1.11722769 | 3.84465758 | 0.02292955 | 3.35392697 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.689288 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 38.780094 | 25.426689 | 11.577552 | 75.784335 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 64.064000 | 65.841458 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 14.438996 | 20.400337 | |
| G (kJ.mol-1 // kcal.mol-1) | -6780.7 // -1620.6 |
Timing
| Factor | |
|---|---|
| Cpu | 101.14012500 |
| System | 2.55364600 |
| Elapsed | 105.25876904 |
Input file
Report data
This HTML file
