GENERAL INFO
| Title: | graphene_gas_phase |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65752 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C170H36 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(2H) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1762.339762 | eV |
| Kinetic Energy | 1378.928351 | eV |
| Coulomb (Steric+OrbInt) Energy | 335.438910 | eV |
| XC Energy | -1589.957663 | eV |
| Dispersion Energy | -9.376880 | eV |
| Total Bonding Energy | -1647.307044 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000036944 |
| Orthogonalized Fragments: | 0.00085020421564 |
| SCF: | 0.00231076842866 |
MOs / SFO gross populations
AllHomo/Lumo range:
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 | 0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 69.03442486 | -0.00000000 | -0.00000000 | 134.96523681 | -0.00000000 | -203.99966166 |
Timing
| Factor | |
|---|---|
| Cpu | 1156.34026600 |
| System | 31.66997900 |
| Elapsed | 1271.28335094 |
Input file
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