GENERAL INFO

Title: /Isopropanol Isopropanol_0_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432583
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C3H8O
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: 0 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: -194.247730553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2202 -0.7691 1.2131 1.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3473 -29.2228 -28.9103 2.5739 -1.7247 2.5343

JOB |

Energies

Energy Value Units
SCF Done: -194.247730553 Eh
Zero-point correction 0.105709 Eh
Thermal correction to Energy 0.111241 Eh
Thermal correction to Enthalpy 0.112186 Eh
Thermal correction to Gibbs Free Energy 0.078257 Eh
Sum of electronic and zero-point Energies -194.142021 Eh
Sum of electronic and thermal Energies -194.136489 Eh
Sum of electronic and thermal Enthalpies -194.135545 Eh
Sum of electronic and thermal Free Energies -194.169474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2202 -0.7691 1.2131 1.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3473 -29.2228 -28.9103 2.5739 -1.7247 2.5343

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