GENERAL INFO

Title: /Gas_Opt/wB97XD/Reactants/Epoxyhexane Epoxyhexane
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17935
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 6 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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

JOB |

Energies

Energy Value Units
SCF Done: -311.035464272 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1677 1.8462 0.8356 2.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0399 -47.3839 -43.7962 -4.0482 -1.6842 -1.2935

JOB |

Energies

Energy Value Units
SCF Done: -311.035464273 Eh
Zero-point correction 0.172452 Eh
Thermal correction to Energy 0.180636 Eh
Thermal correction to Enthalpy 0.181580 Eh
Thermal correction to Gibbs Free Energy 0.139404 Eh
Sum of electronic and zero-point Energies -310.863013 Eh
Sum of electronic and thermal Energies -310.854829 Eh
Sum of electronic and thermal Enthalpies -310.853884 Eh
Sum of electronic and thermal Free Energies -310.896060 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1012 1.7351 0.7161 1.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1722 -47.2779 -43.8360 -3.6914 -1.3471 -1.1431

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