GENERAL INFO
| Title: | molecule2h |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494455 |
| Program: | AMS 2024.102 |
| Author: | Komorovsky, Stanislav: Asher, James R: Marek, Radek: Berger, Raphael J F: Blasco Santana, Daniel: Novotny, Jan |
| Formula: | H4HgN |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(3V) |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -16.152757 | eV |
| Kinetic Energy | 19.363715 | eV |
| Coulomb (Steric+OrbInt) Energy | -4.023860 | eV |
| XC Energy | -20.271167 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -21.084070 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00008471034767 |
| Orthogonalized Fragments: | 0.00013039489000 |
| SCF: | 0.00018101830409 |
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 | -1.92443923 | 1.924439 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -4.40051100 | -0.00000000 | -0.00000000 | -4.40051100 | 0.00000000 | 8.80102200 |
Timing
| Factor | |
|---|---|
| Cpu | 1096.73183100 |
| System | 373.52632600 |
| Elapsed | 1471.34869289 |
Input file
Report data
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