GENERAL INFO

Title: Acetophenone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320875
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C8H8O
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -384.992494984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6242 -4.1230 0.4467 5.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1519 -60.4396 -55.5877 -13.9800 0.2668 1.0242

JOB |

Energies

Energy Value Units
SCF Done: -384.992494984 Eh
Zero-point correction 0.134878 Eh
Thermal correction to Energy 0.142922 Eh
Thermal correction to Enthalpy 0.143866 Eh
Thermal correction to Gibbs Free Energy 0.101686 Eh
Sum of electronic and zero-point Energies -384.857617 Eh
Sum of electronic and thermal Energies -384.849573 Eh
Sum of electronic and thermal Enthalpies -384.848629 Eh
Sum of electronic and thermal Free Energies -384.890809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6242 -4.1230 0.4467 5.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1519 -60.4396 -55.5877 -13.9800 0.2668 1.0242

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