GENERAL INFO

Title: iPrOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67343
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C3H8O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -194.360029097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9694 0.8459 -1.3514 1.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9136 -21.5904 -28.3574 -2.3243 0.2401 -0.0847

JOB |

Energies

Energy Value Units
SCF Done: -194.360029097 Eh
Zero-point correction 0.108523 Eh
Thermal correction to Energy 0.113891 Eh
Thermal correction to Enthalpy 0.114835 Eh
Thermal correction to Gibbs Free Energy 0.081206 Eh
Sum of electronic and zero-point Energies -194.251506 Eh
Sum of electronic and thermal Energies -194.246138 Eh
Sum of electronic and thermal Enthalpies -194.245194 Eh
Sum of electronic and thermal Free Energies -194.278823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9694 0.8459 -1.3514 1.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9136 -21.5904 -28.3574 -2.3243 0.2401 -0.0847

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