GENERAL INFO
| Title: | HgCl4_1c_MOanalysis |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478948 |
| Program: | AMS 2024.102 |
| Author: | Novotny, Jan |
| Formula: | Cl4Hg |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -2 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -8.792358 | eV |
| Kinetic Energy | 24.055044 | eV |
| Coulomb (Steric+OrbInt) Energy | -1.682057 | eV |
| XC Energy | -31.285136 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -17.704507 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000004723374 |
| Orthogonalized Fragments: | 0.00103098380467 |
| SCF: | 0.00107648406288 |
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 |
|---|---|---|---|
| -12.74325049 | -60.99746646 | -32.99866879 | 69.351302 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1118.75106458 | -583.85550172 | -315.65982592 | -1547.38075038 | -1510.34501179 | 428.62968580 |
Timing
| Factor | |
|---|---|
| Cpu | 40.84233300 |
| System | 4.99555100 |
| Elapsed | 45.93031716 |
Input file
Report data
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