GENERAL INFO

Title: cyclohexane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480671
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C6H12
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: -235.515760239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2176 -40.1773 -39.9863 -0.0488 0.0940 -0.1387

JOB |

Energies

Energy Value Units
SCF Done: -235.515760239 Eh
Zero-point correction 0.168336 Eh
Thermal correction to Energy 0.174045 Eh
Thermal correction to Enthalpy 0.174989 Eh
Thermal correction to Gibbs Free Energy 0.139627 Eh
Sum of electronic and zero-point Energies -235.347424 Eh
Sum of electronic and thermal Energies -235.341716 Eh
Sum of electronic and thermal Enthalpies -235.340771 Eh
Sum of electronic and thermal Free Energies -235.376133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2176 -40.1773 -39.9863 -0.0488 0.0940 -0.1387

JOB |

Energies

Energy Value Units
SCF Done: -235.771716042 Eh

Energy Value Units
HF -235.771716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4918 -40.4513 -40.2599 -0.0490 0.0944 -0.1395

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