GENERAL INFO
| Title: | /Opt au_cl3_mcz_opt-freq_etoh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323391 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C18H14AuCl7N2O |
| 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: | 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: | 1448.03881505 | |
| COSMO surface volume: | 3087.79787893 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -246.854622 | eV |
| Kinetic Energy | 280.762908 | eV |
| Coulomb (Steric+OrbInt) Energy | -42.221510 | eV |
| XC Energy | -266.109998 | eV |
| Solvation | -0.883881 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -275.307102 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000014215918 |
| Orthogonalized Fragments: | 0.00383133298490 |
| SCF: | 0.00536888745105 |
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 |
|---|---|---|---|
| -6.06137186 | -1.87443148 | 0.36538319 | 1.909712 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -211.83320832 | -157.08718239 | -87.64781808 | 72.24569464 | -14.47810011 | 139.58751367 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 7.667432 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.582298 | 38.723618 | 105.710269 | 190.022459 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 192.276788 | 194.054246 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 95.613639 | 101.574980 | |
| G (kJ.mol-1 // kcal.mol-1) | -25985.7 // -6210.7 |
Timing
| Factor | |
|---|---|
| Cpu | 6632.35219800 |
| System | 51.26661000 |
| Elapsed | 6721.87337804 |
Input file
Report data
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