GENERAL INFO

Title: /Solv_Opt/B97D3/Reactants/Epoxyhexane Epoxyhexane
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17919
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 6 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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 SMD-Coulomb.
Solvent 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -310.948395996 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0709 2.1785 0.9168 2.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2880 -47.3497 -43.6629 -4.1813 -1.5190 -1.2068

JOB |

Energies

Energy Value Units
SCF Done: -310.948395996 Eh
Zero-point correction 0.166944 Eh
Thermal correction to Energy 0.175364 Eh
Thermal correction to Enthalpy 0.176309 Eh
Thermal correction to Gibbs Free Energy 0.133606 Eh
Sum of electronic and zero-point Energies -310.781452 Eh
Sum of electronic and thermal Energies -310.773032 Eh
Sum of electronic and thermal Enthalpies -310.772087 Eh
Sum of electronic and thermal Free Energies -310.814790 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1586 2.3436 1.0329 2.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4408 -47.4236 -43.7084 -4.7192 -1.8317 -1.3003

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