GENERAL INFO
| Title: | Comp2_Hg2-4_ADF_NMR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478956 |
| Program: | ADF 2019 |
| Author: | Novotny, Jan |
| Formula: | H2Cl8Hg3O |
| Calculation type: | Single point NMR (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -2 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -32.2878 | eV |
| Kinetic Energy | 15000.4251 | eV |
| Coulomb (Steric+OrbInt) Energy | -11414.4370 | eV |
| XC Energy | -131.5663 | eV |
| Total Bonding Energy | -2913.4334 | eV |
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 |
|---|---|---|---|
| -124.07576996 | -19.91566274 | -117.34138214 | 171.93146971 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -656.43894700 | -313.13155413 | -1676.47660213 | 1109.25503373 | -296.48360089 | -452.81608673 |
Timing
| Factor | |
|---|---|
| Cpu | 8282.16 |
| System | 1076.27 |
| Elapsed | 9395.78 |
JOB | SCF Converged
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
|---|---|---|---|---|
| Hg(1) | -2875.006 | 9949.022 | 3258.839 | 10332.855 |
| Hg(2) | -2875.326 | 9949.688 | 3279.237 | 10353.598 |
| Hg(3) | -3367.013 | 9951.800 | 3557.934 | 10142.720 |
Report data
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