GENERAL INFO

Title: /Acetone Peroxyformate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C5H10O3
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 Acetone
Eps= 20.493000
Eps(inf)= 1.846337

JOB |

Energies

Energy Value Units
SCF Done: -422.137855509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0954 1.7336 1.9299 3.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8983 -49.9533 -48.4652 -7.1362 -1.4093 0.5368

JOB |

Energies

Energy Value Units
SCF Done: -422.137855509 Eh
Zero-point correction 0.150027 Eh
Thermal correction to Energy 0.159187 Eh
Thermal correction to Enthalpy 0.160132 Eh
Thermal correction to Gibbs Free Energy 0.116593 Eh
Sum of electronic and zero-point Energies -421.987828 Eh
Sum of electronic and thermal Energies -421.978668 Eh
Sum of electronic and thermal Enthalpies -421.977724 Eh
Sum of electronic and thermal Free Energies -422.021262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0954 1.7336 1.9300 3.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8983 -49.9533 -48.4653 -7.1362 -1.4093 0.5368

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