GENERAL INFO

Title: /2_butanol tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28488
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 2-Butanol
Eps= 15.944000
Eps(inf)= 1.953845

JOB |

Energies

Energy Value Units
SCF Done: -233.681379702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6203 0.0024 -1.3931 2.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0084 -33.5885 -34.5965 0.0045 3.1631 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -233.681379702 Eh
Zero-point correction 0.135694 Eh
Thermal correction to Energy 0.142419 Eh
Thermal correction to Enthalpy 0.143363 Eh
Thermal correction to Gibbs Free Energy 0.106704 Eh
Sum of electronic and zero-point Energies -233.545686 Eh
Sum of electronic and thermal Energies -233.538960 Eh
Sum of electronic and thermal Enthalpies -233.538016 Eh
Sum of electronic and thermal Free Energies -233.574676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6203 0.0024 -1.3931 2.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0084 -33.5885 -34.5965 0.0045 3.1631 0.0051

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