GENERAL INFO

Title: /Cyclohexa-1,3-diene cyclohexa-1,3-diene_0_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432548
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C6H7
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: 0 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: -232.683598047 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7802

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4308 -0.7458 -0.0763 0.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1633 -34.9068 -39.1275 4.1065 0.7204 0.3677

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Energies

Energy Value Units
SCF Done: -232.683598047 Eh
Zero-point correction 0.106968 Eh
Thermal correction to Energy 0.112091 Eh
Thermal correction to Enthalpy 0.113035 Eh
Thermal correction to Gibbs Free Energy 0.078167 Eh
Sum of electronic and zero-point Energies -232.576630 Eh
Sum of electronic and thermal Energies -232.571507 Eh
Sum of electronic and thermal Enthalpies -232.570563 Eh
Sum of electronic and thermal Free Energies -232.605431 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7802

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4308 -0.7458 -0.0763 0.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1633 -34.9068 -39.1275 4.1065 0.7204 0.3677

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