GENERAL INFO

Title: /Isopropanol Isopropanol__-1_1_O-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432582
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: -193.704089114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8159 -6.9857 4.9263 8.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2273 -42.9293 -38.3169 -2.9667 2.9756 8.7403

JOB |

Energies

Energy Value Units
SCF Done: -193.704089114 Eh
Zero-point correction 0.090070 Eh
Thermal correction to Energy 0.095213 Eh
Thermal correction to Enthalpy 0.096157 Eh
Thermal correction to Gibbs Free Energy 0.062960 Eh
Sum of electronic and zero-point Energies -193.614019 Eh
Sum of electronic and thermal Energies -193.608877 Eh
Sum of electronic and thermal Enthalpies -193.607932 Eh
Sum of electronic and thermal Free Energies -193.641130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8159 -6.9857 4.9263 8.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2273 -42.9293 -38.3169 -2.9667 2.9756 8.7403

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