GENERAL INFO
| Title: | HgCl4_2c_4c_NMR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478945 |
| 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 | 4998.705383 | eV |
| Coulomb (Steric+OrbInt) Energy | -3798.324073 | eV |
| XC Energy | -51.088298 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -971.401417 | 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: | 0.00107465403125 |
MOs Energies
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -12.74226307 | -60.99858784 | -32.99590992 | 69.350975 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1118.76707194 | -583.81540514 | -315.59849447 | -1547.50532313 | -1510.24049529 | 428.73825119 |
Timing
| Factor | |
|---|---|
| Cpu | 67.79920500 |
| System | 14.01146200 |
| Elapsed | 82.09818292 |
Input file
Report data
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