GENERAL INFO

Title: /Isopropanol Isopropanol_-1_1_C-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432581
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C3H7O
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

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: -193.652875377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4745 -3.8162 2.6224 4.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4728 -33.8350 -36.3927 0.8588 -0.8586 0.2533

JOB |

Energies

Energy Value Units
SCF Done: -193.652875377 Eh
Zero-point correction 0.088960 Eh
Thermal correction to Energy 0.094727 Eh
Thermal correction to Enthalpy 0.095671 Eh
Thermal correction to Gibbs Free Energy 0.061127 Eh
Sum of electronic and zero-point Energies -193.563916 Eh
Sum of electronic and thermal Energies -193.558148 Eh
Sum of electronic and thermal Enthalpies -193.557204 Eh
Sum of electronic and thermal Free Energies -193.591748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4745 -3.8162 2.6224 4.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4728 -33.8350 -36.3927 0.8588 -0.8586 0.2533

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