GENERAL INFO

Title: /Isopropanol Isopropanol_0_2_O_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432579
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C3H7O
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -193.581783584 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7531

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8983 -1.2740 1.9754 2.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0919 -28.9133 -28.1630 -1.4984 1.9308 4.5494

JOB |

Energies

Energy Value Units
SCF Done: -193.581783584 Eh
Zero-point correction 0.092043 Eh
Thermal correction to Energy 0.097253 Eh
Thermal correction to Enthalpy 0.098197 Eh
Thermal correction to Gibbs Free Energy 0.064165 Eh
Sum of electronic and zero-point Energies -193.489740 Eh
Sum of electronic and thermal Energies -193.484531 Eh
Sum of electronic and thermal Enthalpies -193.483587 Eh
Sum of electronic and thermal Free Energies -193.517619 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8983 -1.2740 1.9754 2.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0919 -28.9133 -28.1630 -1.4984 1.9308 4.5494

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