GENERAL INFO
| Title: | Comp1_Hg1_ADF_NMR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478951 |
| Program: | ADF 2019 |
| Author: | Novotny, Jan |
| Formula: | C16H32HgN8O4 |
| 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 | -298.0845 | eV |
| Kinetic Energy | 5528.4176 | eV |
| Coulomb (Steric+OrbInt) Energy | -4001.5658 | eV |
| XC Energy | -486.2822 | eV |
| Total Bonding Energy | -1369.2616 | 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 |
|---|---|---|---|
| -8.22483655 | 80.01973467 | 121.29047937 | 145.54101230 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -845.18452285 | -73.73149849 | -88.89348329 | -59.07510851 | 1122.50244871 | 904.25963136 |
Timing
| Factor | |
|---|---|
| Cpu | 21444.30 |
| System | 1208.12 |
| Elapsed | 24251.13 |
JOB | SCF Converged
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
|---|---|---|---|---|
| Hg(1) | -2823.368 | 9946.450 | 3372.376 | 10495.457 |
Report data
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