GENERAL INFO
| Title: | Al3+-AB-peptide_AMBER98SB |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13334 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C203H1148AlN55O480S |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | ONIOM B3LYP --mm |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 0 1 0 1 |
QM/MM section
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1083.14180437 | Eh |
| low model | -0.864421644966 | Eh |
| high model | -1083.141804374797 | Eh |
| low real | -8.226931698621 | Eh |
| Oniom : Extrapolated energy | -1090.504314428452 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.0533 | -3.8388 | -2.0696 | 5.3237 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -254.1328 | -132.4754 | 43.3340 | 112.9100 | -36.2818 | 101.8795 |
Report data
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