GENERAL INFO

Title: /NMR_IR/IR/wB97xD/Product/Cyclohexane Cyclohexane
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8494
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 6 O 4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 CycloHexane
Eps= 2.016500
Eps(inf)= 2.035188

JOB |

Energies

Energy Value Units
SCF Done: -456.921468358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7535 0.1781 4.6057 5.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0136 -39.9860 -109.5502 32.3016 -9.4626 37.0028

JOB |

Energies

Energy Value Units
SCF Done: -456.921468358 Eh
Zero-point correction 0.109679 Eh
Thermal correction to Energy 0.116844 Eh
Thermal correction to Enthalpy 0.117788 Eh
Thermal correction to Gibbs Free Energy 0.077661 Eh
Sum of electronic and zero-point Energies -456.811789 Eh
Sum of electronic and thermal Energies -456.804624 Eh
Sum of electronic and thermal Enthalpies -456.803680 Eh
Sum of electronic and thermal Free Energies -456.843808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7535 0.1781 4.6057 5.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0136 -39.9860 -109.5502 32.3016 -9.4626 37.0028

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