GENERAL INFO

Title: /reactants tBuOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337231
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jesus, Jover
Formula: C4H10O
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
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -233.781760395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2445 1.4032 -0.0000 1.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2062 -31.1869 -34.0106 -3.3295 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -233.781760395 Eh
Zero-point correction 0.135512 Eh
Thermal correction to Energy 0.142117 Eh
Thermal correction to Enthalpy 0.143061 Eh
Thermal correction to Gibbs Free Energy 0.106659 Eh
Sum of electronic and zero-point Energies -233.646248 Eh
Sum of electronic and thermal Energies -233.639644 Eh
Sum of electronic and thermal Enthalpies -233.638700 Eh
Sum of electronic and thermal Free Energies -233.675101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2445 1.4032 -0.0000 1.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2062 -31.1869 -34.0106 -3.3295 0.0001 -0.0000

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