GENERAL INFO

Title: cyclohexene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23106
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C6H10
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -234.674884502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2603 0.2032 -0.0182 0.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0730 -36.6232 -38.1080 -0.9657 0.2794 1.3909

JOB |

Energies

Energy Value Units
SCF Done: -234.674884502 Eh
Zero-point correction 0.146233 Eh
Thermal correction to Energy 0.151724 Eh
Thermal correction to Enthalpy 0.152668 Eh
Thermal correction to Gibbs Free Energy 0.117616 Eh
Sum of electronic and zero-point Energies -234.528651 Eh
Sum of electronic and thermal Energies -234.523160 Eh
Sum of electronic and thermal Enthalpies -234.522216 Eh
Sum of electronic and thermal Free Energies -234.557268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2603 0.2032 -0.0182 0.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0730 -36.6232 -38.1080 -0.9657 0.2794 1.3909

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