GENERAL INFO

Title: /Isopropanol Isopropanol_+1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432580
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C3H8O
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: 1 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: -193.999395062 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7529

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2502 4.3554 -1.4810 5.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5483 -14.3751 -22.0990 3.4107 -2.6079 -1.8308

JOB |

Energies

Energy Value Units
SCF Done: -193.999395062 Eh
Zero-point correction 0.103275 Eh
Thermal correction to Energy 0.109204 Eh
Thermal correction to Enthalpy 0.110148 Eh
Thermal correction to Gibbs Free Energy 0.074740 Eh
Sum of electronic and zero-point Energies -193.896120 Eh
Sum of electronic and thermal Energies -193.890191 Eh
Sum of electronic and thermal Enthalpies -193.889247 Eh
Sum of electronic and thermal Free Energies -193.924655 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2502 4.3554 -1.4810 5.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5483 -14.3751 -22.0990 3.4107 -2.6079 -1.8308

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