GENERAL INFO

Title: ketone
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103158
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C6H10O
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 UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -309.916363096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5569 0.0002 -1.1594 3.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8027 -41.0182 -41.6369 0.0002 -2.2274 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -309.916363096 Eh
Zero-point correction 0.151902 Eh
Thermal correction to Energy 0.158339 Eh
Thermal correction to Enthalpy 0.159283 Eh
Thermal correction to Gibbs Free Energy 0.121544 Eh
Sum of electronic and zero-point Energies -309.764461 Eh
Sum of electronic and thermal Energies -309.758025 Eh
Sum of electronic and thermal Enthalpies -309.757080 Eh
Sum of electronic and thermal Free Energies -309.794819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5569 0.0002 -1.1594 3.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8027 -41.0182 -41.6369 0.0002 -2.2274 -0.0001

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