GENERAL INFO

Title: /H2O2/12-hydride-shift enol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314243
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C8H8O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -384.763403231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8171 -0.2098 0.7587 2.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5632 -44.9408 -54.4816 -1.7757 -0.3618 -0.9557

JOB |

Energies

Energy Value Units
SCF Done: -384.763403231 Eh
Zero-point correction 0.139612 Eh
Thermal correction to Energy 0.147268 Eh
Thermal correction to Enthalpy 0.148213 Eh
Thermal correction to Gibbs Free Energy 0.107311 Eh
Sum of electronic and zero-point Energies -384.623792 Eh
Sum of electronic and thermal Energies -384.616135 Eh
Sum of electronic and thermal Enthalpies -384.615191 Eh
Sum of electronic and thermal Free Energies -384.656092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8171 -0.2098 0.7587 2.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5632 -44.9408 -54.4816 -1.7757 -0.3618 -0.9557

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