GENERAL INFO

Title: Acetophenone_H_cation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320872
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C8H9O
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: 1 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: -385.415075234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9306 4.8935 -0.1329 6.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9549 -35.5938 -53.6027 5.5668 -1.2557 -0.9783

JOB |

Energies

Energy Value Units
SCF Done: -385.415075234 Eh
Zero-point correction 0.147950 Eh
Thermal correction to Energy 0.156080 Eh
Thermal correction to Enthalpy 0.157025 Eh
Thermal correction to Gibbs Free Energy 0.114954 Eh
Sum of electronic and zero-point Energies -385.267126 Eh
Sum of electronic and thermal Energies -385.258995 Eh
Sum of electronic and thermal Enthalpies -385.258051 Eh
Sum of electronic and thermal Free Energies -385.300122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9306 4.8935 -0.1329 6.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9549 -35.5938 -53.6027 5.5668 -1.2557 -0.9783

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