GENERAL INFO

Title: cyclohexene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33602
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C6H10
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm cphf - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -234.744003538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3339 -0.2277 0.0005 0.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7928 -37.5225 -39.5675 0.1879 -0.7139 0.6254

JOB |

Energies

Energy Value Units
SCF Done: -234.744003538 Eh
Zero-point correction 0.146066 Eh
Thermal correction to Energy 0.151545 Eh
Thermal correction to Enthalpy 0.152489 Eh
Thermal correction to Gibbs Free Energy 0.117464 Eh
Sum of electronic and zero-point Energies -234.597937 Eh
Sum of electronic and thermal Energies -234.592459 Eh
Sum of electronic and thermal Enthalpies -234.591514 Eh
Sum of electronic and thermal Free Energies -234.626539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3339 -0.2277 0.0005 0.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7928 -37.5225 -39.5675 0.1879 -0.7139 0.6254

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