GENERAL INFO

Title: /Acetone tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C4H10O
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: -233.679327457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5202 0.0044 -1.2789 1.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2824 -33.6737 -34.4705 0.0055 3.0005 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -233.679327457 Eh
Zero-point correction 0.135766 Eh
Thermal correction to Energy 0.142443 Eh
Thermal correction to Enthalpy 0.143388 Eh
Thermal correction to Gibbs Free Energy 0.106835 Eh
Sum of electronic and zero-point Energies -233.543561 Eh
Sum of electronic and thermal Energies -233.536884 Eh
Sum of electronic and thermal Enthalpies -233.535940 Eh
Sum of electronic and thermal Free Energies -233.572492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5202 0.0044 -1.2789 1.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2824 -33.6737 -34.4705 0.0055 3.0005 0.0084

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