GENERAL INFO
| Title: | molecule2e |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494452 |
| Program: | AMS 2024.102 |
| Author: | Komorovsky, Stanislav: Asher, James R: Marek, Radek: Berger, Raphael J F: Blasco Santana, Daniel: Novotny, Jan |
| Formula: | H2Hg |
| Calculation type: | Geometry optimization NMR (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(LIN) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -7.050445 | eV |
| Kinetic Energy | 6.037776 | eV |
| Coulomb (Steric+OrbInt) Energy | 0.304292 | eV |
| XC Energy | -6.572520 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -7.280897 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00007713889576 |
| Orthogonalized Fragments: | 0.00011309094435 |
| SCF: | 0.00014294233901 |
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 |
|---|---|---|---|
| -0.00000000 | -0.00000000 | 0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1.89439021 | 0.00000000 | 0.00000000 | 1.89439021 | 0.00000000 | -3.78878043 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| Hg(1) | -3100.059 | 9919.882 | 6819.822 | |
| H(2) | -1.594 | 28.993 | 27.399 | |
| H(3) | -1.594 | 28.993 | 27.399 |
Timing
| Factor | |
|---|---|
| Cpu | 608.02730300 |
| System | 41.43989800 |
| Elapsed | 651.03970981 |
Input file
Report data
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