GENERAL INFO

Title: /Solv_Opt/M06_2x/Reactants/Epoxyhexane Epoxyhexane
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17887
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 6 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -310.992191173 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0163 2.3522 0.9548 2.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5259 -47.7954 -43.6457 -4.4209 -1.5148 -1.2909

JOB |

Energies

Energy Value Units
SCF Done: -310.992191173 Eh
Zero-point correction 0.171884 Eh
Thermal correction to Energy 0.180095 Eh
Thermal correction to Enthalpy 0.181039 Eh
Thermal correction to Gibbs Free Energy 0.138845 Eh
Sum of electronic and zero-point Energies -310.820307 Eh
Sum of electronic and thermal Energies -310.812097 Eh
Sum of electronic and thermal Enthalpies -310.811152 Eh
Sum of electronic and thermal Free Energies -310.853346 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 2.4237 0.9764 2.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5779 -47.8577 -43.5902 -4.6227 -1.5739 -1.2981

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