GENERAL INFO

Title: /Dibutylether tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C4H10O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiButylEther
Eps= 3.047300
Eps(inf)= 1.957761

JOB |

Energies

Energy Value Units
SCF Done: -233.676910739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3581 0.0047 -1.1435 1.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4594 -33.5533 -34.4426 0.0055 2.8823 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -233.676910739 Eh
Zero-point correction 0.136095 Eh
Thermal correction to Energy 0.142769 Eh
Thermal correction to Enthalpy 0.143714 Eh
Thermal correction to Gibbs Free Energy 0.107159 Eh
Sum of electronic and zero-point Energies -233.540815 Eh
Sum of electronic and thermal Energies -233.534141 Eh
Sum of electronic and thermal Enthalpies -233.533197 Eh
Sum of electronic and thermal Free Energies -233.569752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3581 0.0047 -1.1435 1.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4594 -33.5533 -34.4426 0.0055 2.8823 0.0096

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