GENERAL INFO
| Title: | Comp1_Hg4_ADF_NMR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478954 |
| Program: | ADF 2019 |
| Author: | Novotny, Jan |
| Formula: | Cl4Hg |
| 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 | -8.7924 | eV |
| Kinetic Energy | 5001.2655 | eV |
| Coulomb (Steric+OrbInt) Energy | -3800.8264 | eV |
| XC Energy | -51.1316 | eV |
| Total Bonding Energy | -971.4029 | 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 |
|---|---|---|---|
| 8.49261000 | -132.61736400 | -73.43675030 | 151.83031961 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 881.24466313 | 129.87961377 | 72.13557605 | -1149.53461705 | -1131.31698258 | 268.28995392 |
Timing
| Factor | |
|---|---|
| Cpu | 443.59 |
| System | 128.22 |
| Elapsed | 592.13 |
JOB | SCF Converged
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
|---|---|---|---|---|
| Hg(1) | -3584.416 | 9952.515 | 3574.355 | 9942.454 |
Report data
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