GENERAL INFO
| Title: | HAt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494459 |
| Program: | AMS 2024.102 |
| Author: | Komorovsky, Stanislav: Asher, James R: Marek, Radek: Berger, Raphael J F: Blasco Santana, Daniel: Novotny, Jan |
| Formula: | HAt |
| Calculation type: | Geometry optimization (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 | -3.753900 | eV |
| Kinetic Energy | 4.802932 | eV |
| Coulomb (Steric+OrbInt) Energy | -1.746206 | eV |
| XC Energy | -5.208119 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -5.905292 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00032521479444 |
| Orthogonalized Fragments: | 0.00035328861563 |
| SCF: | 0.00036673693438 |
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 |
|---|---|---|---|
| 0.01998124 | 0.00000005 | -0.00000005 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.39123634 | -0.00000008 | 0.00000006 | -1.69561813 | 0.00000001 | -1.69561821 |
Timing
| Factor | |
|---|---|
| Cpu | 998.24597000 |
| System | 123.07114700 |
| Elapsed | 1122.03786016 |
Input file
Report data
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