GENERAL INFO

Title: polyoxin_CONF52_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467134
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H24N5O13
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1914.88630827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5812 2.1200 4.0377 8.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.3952 -260.6320 -231.9262 13.6051 7.0452 -21.2826

JOB |

Energies

Energy Value Units
SCF Done: -1914.88630827 Eh


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