GENERAL INFO

Title: iPr2O2H3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67344
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C6H17O2
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: 1 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: -389.159976291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4414 13.0964 23.7584 27.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2200 6.4840 73.9377 -9.2216 -20.3988 57.9335

JOB |

Energies

Energy Value Units
SCF Done: -389.159976291 Eh
Zero-point correction 0.229686 Eh
Thermal correction to Energy 0.241606 Eh
Thermal correction to Enthalpy 0.242550 Eh
Thermal correction to Gibbs Free Energy 0.191289 Eh
Sum of electronic and zero-point Energies -388.930290 Eh
Sum of electronic and thermal Energies -388.918370 Eh
Sum of electronic and thermal Enthalpies -388.917426 Eh
Sum of electronic and thermal Free Energies -388.968687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4414 13.0964 23.7584 27.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2200 6.4840 73.9377 -9.2216 -20.3988 57.9335

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