GENERAL INFO
| Title: | /Opt no3_opt-freq_etoh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323377 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | NO3 |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( VWN ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(3H) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Ethanol | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.85000 | Å |
| Dielectric Constant (EPSL) | 24.55000 | |
| 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: | 232.28765755 | |
| COSMO surface volume: | 298.01904666 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -28.241300 | eV |
| Kinetic Energy | 30.024420 | eV |
| Coulomb (Steric+OrbInt) Energy | 4.890518 | eV |
| XC Energy | -35.800526 | eV |
| Solvation | -2.801005 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -31.927906 | 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 |
|---|---|---|---|
| 0.00000015 | -0.00000000 | 0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.80014518 | 0.00000000 | 0.00000000 | -2.80014502 | -0.00000000 | 5.60029019 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.373756 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 38.290636 | 19.553199 | 0.891064 | 58.741174 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 8.829525 | 10.606983 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 2.779868 | 8.747484 | |
| G (kJ.mol-1 // kcal.mol-1) | -3107 // -742.6 |
Timing
| Factor | |
|---|---|
| Cpu | 15.62421400 |
| System | 0.79487900 |
| Elapsed | 16.71780992 |
Input file
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