GENERAL INFO
| Title: | /NCIs/from_gnf1/graphene_layer1/single_point__graphene single_point__graphene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95039 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C66H22 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -671.711320 | eV |
| Kinetic Energy | 549.835421 | eV |
| Coulomb (Steric+OrbInt) Energy | 93.080544 | eV |
| XC Energy | -633.460268 | eV |
| Dispersion Energy | -7.969495 | eV |
| Total Bonding Energy | -670.225118 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000014425 |
| Orthogonalized Fragments: | 0.00031392971493 |
| SCF: | 0.00090333777480 |
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 |
|---|---|---|---|
| 0.00307404 | 0.01683159 | -0.02033161 | 0.026395 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 38.76739291 | -0.12244011 | 3.49280965 | 37.87428399 | 5.16700901 | -76.64167690 |
Timing
| Factor | |
|---|---|
| Cpu | 414.66191400 |
| System | 3.10419400 |
| Elapsed | 426.17942595 |
Input file
Report data
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