GENERAL INFO
| Title: | HgCl6_1c_MOanalysis |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478950 |
| Program: | AMS 2024.102 |
| Author: | Novotny, Jan |
| Formula: | Cl6Hg |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -4 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -9.433348 | eV |
| Kinetic Energy | 40.936367 | eV |
| Coulomb (Steric+OrbInt) Energy | 5.709566 | eV |
| XC Energy | -50.134259 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -12.921674 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000008058140 |
| Orthogonalized Fragments: | 0.00060918176005 |
| SCF: | 0.00062647936858 |
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 |
|---|---|---|---|
| -22.53687382 | -60.50187905 | -18.80050531 | 63.355634 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 281.32247368 | -511.32120393 | -158.88922942 | -777.87313696 | -443.30776883 | 496.55066328 |
Timing
| Factor | |
|---|---|
| Cpu | 46.22482500 |
| System | 7.28292700 |
| Elapsed | 68.68311620 |
Input file
Report data
This HTML file
