GENERAL INFO

Title: TME
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1171
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C6H12
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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 UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -235.869827498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6276 -38.2274 -40.3494 0.3364 -0.1093 -0.0619

JOB |

Energies

Energy Value Units
SCF Done: -235.869827498 Eh
Zero-point correction 0.163806 Eh
Thermal correction to Energy 0.172364 Eh
Thermal correction to Enthalpy 0.173308 Eh
Thermal correction to Gibbs Free Energy 0.131323 Eh
Sum of electronic and zero-point Energies -235.706022 Eh
Sum of electronic and thermal Energies -235.697463 Eh
Sum of electronic and thermal Enthalpies -235.696519 Eh
Sum of electronic and thermal Free Energies -235.738504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6276 -38.2274 -40.3494 0.3364 -0.1093 -0.0619

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