GENERAL INFO
| Title: | Comp1_Hg2_ADF_NMR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478952 |
| 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 | -297.3996 | eV |
| Kinetic Energy | 5520.9363 | eV |
| Coulomb (Steric+OrbInt) Energy | -3995.7690 | eV |
| XC Energy | -485.8469 | eV |
| Total Bonding Energy | -1369.7711 | 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 |
|---|---|---|---|
| 79.03240109 | 90.83257432 | 121.36085190 | 170.95360000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -424.48727500 | 845.44512281 | 1136.49583111 | -156.91454674 | 1272.87503023 | 581.40182174 |
Timing
| Factor | |
|---|---|
| Cpu | 26228.00 |
| System | 1447.72 |
| Elapsed | 28831.65 |
JOB | SCF Converged
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
|---|---|---|---|---|
| Hg(1) | -2581.785 | 9945.344 | 3369.522 | 10733.080 |
Report data
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