GENERAL INFO

Title: /Gas_Opt/wB97XD/Reactants/Epoxyhexane/SOLV SOLV
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17936
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 6 H 12 O 1
Calculation type: Single point Structure
Method(s): RwB97XD

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 (using non-symmetric T matrix)
Atomic radii UFF
Solvent 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -311.039223769 Eh

Energy Value Units
HF -311.0392238 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0791 2.1540 0.9063 2.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7571 -47.3163 -43.5940 -4.2180 -1.5266 -1.2345

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