GENERAL INFO

Title: /Cyclohexa-1,3-diene Cyclohexa-1,3-diene_+1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432547
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C6H8
Calculation type: Geometry optimization Minimum
Method(s): UTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -233.111804441 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7558

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6430 12.0408 -0.0024 16.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7362 7.9874 -34.2644 -27.2553 0.0095 -0.0142

JOB |

Energies

Energy Value Units
SCF Done: -233.111804441 Eh
Zero-point correction 0.118843 Eh
Thermal correction to Energy 0.123701 Eh
Thermal correction to Enthalpy 0.124645 Eh
Thermal correction to Gibbs Free Energy 0.090199 Eh
Sum of electronic and zero-point Energies -232.992961 Eh
Sum of electronic and thermal Energies -232.988104 Eh
Sum of electronic and thermal Enthalpies -232.987160 Eh
Sum of electronic and thermal Free Energies -233.021606 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6430 12.0408 -0.0024 16.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7362 7.9873 -34.2644 -27.2553 0.0095 -0.0142

Report data Creative Commons License
This HTML file Creative Commons License