GENERAL INFO
| Title: | AuH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494458 |
| Program: | AMS 2024.102 |
| Author: | Komorovsky, Stanislav: Asher, James R: Marek, Radek: Berger, Raphael J F: Blasco Santana, Daniel: Novotny, Jan |
| Formula: | HAu |
| 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 | -4.550896 | eV |
| Kinetic Energy | 7.636596 | eV |
| Coulomb (Steric+OrbInt) Energy | -5.206967 | eV |
| XC Energy | -3.315998 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -5.437265 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00005940558770 |
| Orthogonalized Fragments: | 0.00008478477912 |
| SCF: | 0.00010887716410 |
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 |
|---|---|---|---|
| 0.55626497 | -0.00000000 | 0.00000001 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1.70959036 | 0.77248719 | -0.00000001 | -0.85479527 | 0.00000001 | -0.85479509 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| Au(1) | -1166.519 | 9747.273 | 8580.753 | |
| H(2) | 2.966 | 30.627 | 33.594 |
Timing
| Factor | |
|---|---|
| Cpu | 431.02447100 |
| System | 80.45902100 |
| Elapsed | 512.29676294 |
Input file
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