GENERAL INFO

Title: /H2O2/12-hydride-shift acetophenone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314244
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C8H8O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -384.792058660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6704 3.6645 -0.0003 4.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9335 -49.1819 -54.4366 8.7333 -0.0007 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -384.792058660 Eh
Zero-point correction 0.139056 Eh
Thermal correction to Energy 0.146963 Eh
Thermal correction to Enthalpy 0.147908 Eh
Thermal correction to Gibbs Free Energy 0.105801 Eh
Sum of electronic and zero-point Energies -384.653002 Eh
Sum of electronic and thermal Energies -384.645095 Eh
Sum of electronic and thermal Enthalpies -384.644151 Eh
Sum of electronic and thermal Free Energies -384.686257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6704 3.6645 -0.0003 4.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9335 -49.1819 -54.4366 8.7333 -0.0007 0.0006

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