GENERAL INFO
| Title: | /Opt au_cl3_mcz_opt-freq_dmf |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323390 |
| 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: | 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: | 1446.65546310 | |
| COSMO surface volume: | 3097.91599155 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -246.877022 | eV |
| Kinetic Energy | 280.886409 | eV |
| Coulomb (Steric+OrbInt) Energy | -42.279238 | eV |
| XC Energy | -266.147389 | eV |
| Solvation | -0.890847 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -275.308077 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000014215917 |
| Orthogonalized Fragments: | 0.00383118854437 |
| SCF: | 0.00536893459168 |
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 |
|---|---|---|---|
| -6.08795724 | -1.89284994 | 0.35232019 | 1.925360 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -212.67143594 | -158.08710359 | -88.64334992 | 72.50508288 | -15.08019355 | 140.16635306 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 7.668448 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.582298 | 38.717343 | 105.722819 | 190.022459 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 192.302359 | 194.079811 | |
| 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 | 5345.79442300 |
| System | 34.00643700 |
| Elapsed | 5407.66658998 |
Input file
Report data
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