GENERAL INFO

Title: /Cyclohexa-1,3-diene cyclohexa-1,3-diene_-1_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432549
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C6H7
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

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: -232.769966250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.6807 -9.2623 -0.0887 28.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1198 -62.0209 -44.8344 51.2470 0.5225 -0.0860

JOB |

Energies

Energy Value Units
SCF Done: -232.769966250 Eh
Zero-point correction 0.104458 Eh
Thermal correction to Energy 0.109896 Eh
Thermal correction to Enthalpy 0.110840 Eh
Thermal correction to Gibbs Free Energy 0.075985 Eh
Sum of electronic and zero-point Energies -232.665508 Eh
Sum of electronic and thermal Energies -232.660070 Eh
Sum of electronic and thermal Enthalpies -232.659126 Eh
Sum of electronic and thermal Free Energies -232.693981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.6807 -9.2623 -0.0887 28.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1197 -62.0209 -44.8344 51.2470 0.5225 -0.0860

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