GENERAL INFO
| Title: | molecule1e |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494442 |
| Program: | AMS 2024.102 |
| Author: | Komorovsky, Stanislav: Asher, James R: Marek, Radek: Berger, Raphael J F: Blasco Santana, Daniel: Novotny, Jan |
| Formula: | H2Au |
| 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 | -6.689921 | eV |
| Kinetic Energy | 12.992482 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.209058 | eV |
| XC Energy | -11.537449 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -11.443945 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00006572897932 |
| Orthogonalized Fragments: | 0.00009678095722 |
| SCF: | 0.00012238671755 |
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 |
|---|---|---|---|
| 0.18147414 | -0.92580374 | 0.00000000 | 0.925804 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -6.60040712 | 0.25201411 | -0.00000004 | 2.65747915 | -0.00000009 | 3.94292797 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| Au(1) | -2871.433 | 9745.541 | 6874.108 | |
| H(2) | -0.998 | 31.504 | 30.506 | |
| H(3) | -0.998 | 31.504 | 30.506 |
Timing
| Factor | |
|---|---|
| Cpu | 744.74692500 |
| System | 53.12409900 |
| Elapsed | 800.53517389 |
Input file
Report data
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