GENERAL INFO
| Title: | HgCl5_2c_4c_NMR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478946 |
| Program: | AMS 2024.102 |
| Author: | Novotny, Jan |
| Formula: | Cl5Hg |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -3 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -8.457620 | eV |
| Kinetic Energy | 5003.497478 | eV |
| Coulomb (Steric+OrbInt) Energy | -3793.071755 | eV |
| XC Energy | -60.646451 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -970.602347 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000004929212 |
| Orthogonalized Fragments: | 0.00115134471232 |
| SCF: | 0.00119280187289 |
MOs Energies
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -85.33350467 | -15.02723436 | -68.15490440 | 69.791896 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1656.54874835 | -651.54519591 | -2917.16512094 | 1938.67442836 | -515.94523222 | -282.12568001 |
Timing
| Factor | |
|---|---|
| Cpu | 95.26221700 |
| System | 14.30233000 |
| Elapsed | 125.03321004 |
Input file
Report data
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