GENERAL INFO

Title: /N_hexane Hexane
Browse item: https://www.iochem-bd.org:443/handle/10/8473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio: Institute of Chemical Research of Catalonia
Formula: C 6 H 14
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -237.171989133 Eh

Energy Value Units
HF -237.1719891 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0633 -0.0094 -0.0761 0.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6470 -42.7775 -42.2458 0.2483 -0.6694 -0.3412

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