GENERAL INFO

Title: cyclohexadiene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480670
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C6H8
Calculation type: Geometry optimization Minimum
Method(s): RM06
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
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -233.062501066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5846 -0.0004 0.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8899 -33.7932 -38.9580 1.1515 0.6361 -0.0031

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Energies

Energy Value Units
SCF Done: -233.062501066 Eh
Zero-point correction 0.121107 Eh
Thermal correction to Energy 0.126331 Eh
Thermal correction to Enthalpy 0.127276 Eh
Thermal correction to Gibbs Free Energy 0.092863 Eh
Sum of electronic and zero-point Energies -232.941394 Eh
Sum of electronic and thermal Energies -232.936170 Eh
Sum of electronic and thermal Enthalpies -232.935226 Eh
Sum of electronic and thermal Free Energies -232.969638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5846 -0.0004 0.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8899 -33.7932 -38.9580 1.1515 0.6361 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -233.315958006 Eh

Energy Value Units
HF -233.315958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6032 -0.0004 0.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0891 -33.8365 -39.5784 1.1883 0.6370 -0.0034

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