GENERAL INFO

Title: opt_cyclohexene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97498
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C6H10
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 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: -234.510125649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3834 0.0000 0.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7197 -38.2731 -39.3986 0.0000 -0.3389 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -234.510125649 Eh
Zero-point correction 0.145227 Eh
Thermal correction to Energy 0.150737 Eh
Thermal correction to Enthalpy 0.151681 Eh
Thermal correction to Gibbs Free Energy 0.116611 Eh
Sum of electronic and zero-point Energies -234.364899 Eh
Sum of electronic and thermal Energies -234.359389 Eh
Sum of electronic and thermal Enthalpies -234.358445 Eh
Sum of electronic and thermal Free Energies -234.393515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3834 0.0000 0.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7197 -38.2731 -39.3986 0.0000 -0.3389 -0.0000

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