GENERAL INFO

Title: benomyl_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251664
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H18N4O3
Calculation type: Single point Structure
Method(s): - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -989.419089185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0333 2.8747 0.5003 2.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1749 -129.0936 -126.6626 -4.3354 -5.1413 -0.9989

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