GENERAL INFO
| Title: | molecule2f |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494453 |
| Program: | AMS 2024.102 |
| Author: | Komorovsky, Stanislav: Asher, James R: Marek, Radek: Berger, Raphael J F: Blasco Santana, Daniel: Novotny, Jan |
| Formula: | H4HgSi |
| Calculation type: | Geometry optimization NMR (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -13.507493 | eV |
| Kinetic Energy | 20.507665 | eV |
| Coulomb (Steric+OrbInt) Energy | -7.885169 | eV |
| XC Energy | -21.335305 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -22.220303 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00007857791827 |
| Orthogonalized Fragments: | 0.00017999471004 |
| SCF: | 0.00021867349292 |
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 |
|---|---|---|---|
| 0.09316428 | -0.00008332 | -0.00005849 | 0.000102 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -5.36853088 | 0.19928211 | 0.00045311 | 2.68419332 | -0.00019120 | 2.68433756 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| Hg(1) | -3491.076 | 9921.093 | 6430.017 | |
| Si(2) | -400.251 | 875.883 | 475.632 | |
| H(3) | -2.295 | 28.296 | 26.001 | |
| H(4) | -1.481 | 29.616 | 28.135 | |
| H(5) | -1.481 | 29.616 | 28.135 | |
| H(6) | -1.482 | 29.616 | 28.134 |
Timing
| Factor | |
|---|---|
| Cpu | 1129.68589100 |
| System | 422.90515400 |
| Elapsed | 1554.30765581 |
Input file
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