GENERAL INFO
| Title: | molecule1a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494438 |
| Program: | AMS 2024.102 |
| Author: | Komorovsky, Stanislav: Asher, James R: Marek, Radek: Berger, Raphael J F: Blasco Santana, Daniel: Novotny, Jan |
| Formula: | HAuF |
| Calculation type: | Geometry optimization NMR (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -6.487492 | eV |
| Kinetic Energy | 14.918342 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.737174 | eV |
| XC Energy | -15.972179 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -14.278503 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00006104403665 |
| Orthogonalized Fragments: | 0.00010228762681 |
| SCF: | 0.00012064006807 |
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 |
|---|---|---|---|
| 0.06930792 | -1.55209364 | -0.00000001 | 1.552094 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -7.71353751 | 0.16154549 | 0.00000008 | 2.05007817 | -0.00000001 | 5.66345934 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| Au(1) | -2470.022 | 9746.414 | 7276.392 | |
| H(2) | 3.164 | 33.503 | 36.667 | |
| F(3) | -21.308 | 473.094 | 451.786 |
Timing
| Factor | |
|---|---|
| Cpu | 542.72241400 |
| System | 124.14222000 |
| Elapsed | 667.84251904 |
Input file
Report data
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