GENERAL INFO
| Title: | 1I_2c_Atensor_gtensor |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479184 |
| Program: | AMS 2024.102 |
| Author: | Sasikumar, Anagha |
| Formula: | C26H28Cu2F4I2O8 |
| 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 | -354.275915 | eV |
| Kinetic Energy | 1149.741964 | eV |
| Coulomb (Steric+OrbInt) Energy | -645.695282 | eV |
| XC Energy | -623.729577 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -739.681609 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000012880996 |
| Orthogonalized Fragments: | 0.00195654610699 |
| SCF: | 0.00256112142945 |
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 |
|---|---|---|---|
| 0.00000209 | 0.00000362 | -0.00000070 | 0.000004 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 4.46638806 | 0.00003420 | -19.03273966 | 14.87230541 | -0.00003042 | -19.33869348 |
Timing
| Factor | |
|---|---|
| Cpu | 37543.66360500 |
| System | 499.89193900 |
| Elapsed | 38076.84144211 |
Input file
Report data
This HTML file
