GENERAL INFO

Title: Acetophenone_OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320873
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C8H9O
Calculation type: Geometry optimization Minimum
Method(s): UTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -385.556482515 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7664

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4446 -2.0637 -0.0662 4.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7317 -56.3753 -58.6247 2.6814 -0.3225 -0.2775

JOB |

Energies

Energy Value Units
SCF Done: -385.556482515 Eh
Zero-point correction 0.144755 Eh
Thermal correction to Energy 0.153345 Eh
Thermal correction to Enthalpy 0.154290 Eh
Thermal correction to Gibbs Free Energy 0.110962 Eh
Sum of electronic and zero-point Energies -385.411728 Eh
Sum of electronic and thermal Energies -385.403137 Eh
Sum of electronic and thermal Enthalpies -385.402193 Eh
Sum of electronic and thermal Free Energies -385.445520 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7664

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4446 -2.0637 -0.0662 4.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7317 -56.3753 -58.6247 2.6814 -0.3225 -0.2775

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