GENERAL INFO

Title: /Gas_Opt/B3LYP/Reactants/Epoxyhexane Epoxyhexane
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17991
Program: Gaussian 09 EM64L-G09RevA.02
Author: González Fabra, Joan
Formula: C 6 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -311.136170372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1692 1.7967 0.8166 1.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7765 -47.7506 -44.2465 -3.8920 -1.6456 -1.2393

JOB |

Energies

Energy Value Units
SCF Done: -311.136170372 Eh
Zero-point correction 0.170285 Eh
Thermal correction to Energy 0.178646 Eh
Thermal correction to Enthalpy 0.179591 Eh
Thermal correction to Gibbs Free Energy 0.136930 Eh
Sum of electronic and zero-point Energies -310.965885 Eh
Sum of electronic and thermal Energies -310.957524 Eh
Sum of electronic and thermal Enthalpies -310.956580 Eh
Sum of electronic and thermal Free Energies -310.999241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1224 1.7436 0.7050 1.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8049 -47.7149 -44.2855 -3.7339 -1.3429 -1.0945

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