GENERAL INFO
| Title: | molecule1h |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494445 |
| Program: | AMS 2024.102 |
| Author: | Komorovsky, Stanislav: Asher, James R: Marek, Radek: Berger, Raphael J F: Blasco Santana, Daniel: Novotny, Jan |
| Formula: | H4AuN |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(3V) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -16.146371 | eV |
| Kinetic Energy | 29.691371 | eV |
| Coulomb (Steric+OrbInt) Energy | -17.740475 | eV |
| XC Energy | -26.664843 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -30.860319 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00006090091662 |
| Orthogonalized Fragments: | 0.00010128677903 |
| SCF: | 0.00016128639296 |
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 | -2.28824910 | 2.288249 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.30711093 | -0.00000000 | 0.00000000 | -2.30711093 | -0.00000000 | 4.61422185 |
Timing
| Factor | |
|---|---|
| Cpu | 758.24741400 |
| System | 102.81739300 |
| Elapsed | 862.79302382 |
Input file
Report data
This HTML file
