GENERAL INFO
| Title: | 3I_2c_Atensor_gtensor |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479188 |
| Program: | AMS 2024.102 |
| Author: | Sasikumar, Anagha |
| Formula: | C26H36F4I2Ni2O12 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBE0 0.5 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Hyperfine or Zeeman Interaction : | == Not Default == |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -390.689475 | eV |
| Kinetic Energy | 1272.644356 | eV |
| Coulomb (Steric+OrbInt) Energy | -722.406951 | eV |
| XC Energy | -738.242114 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -843.740382 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000008384278 |
| Orthogonalized Fragments: | 0.00147669440359 |
| SCF: | 0.00216075588054 |
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 |
|---|---|---|---|
| -0.00000484 | 0.00011717 | -0.00000407 | 0.000117 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.23296317 | -0.00690241 | -7.34884792 | -3.49070423 | -0.00001158 | 3.25774106 |
Timing
| Factor | |
|---|---|
| Cpu | 107618.02632500 |
| System | 716.65944200 |
| Elapsed | 108412.88158393 |
Input file
Report data
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