GENERAL INFO

Title: /Butanone tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28438
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 Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -233.679084923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4955 0.0049 -1.2715 1.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3127 -33.6624 -34.4649 0.0060 2.9670 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -233.679084923 Eh
Zero-point correction 0.135756 Eh
Thermal correction to Energy 0.142435 Eh
Thermal correction to Enthalpy 0.143379 Eh
Thermal correction to Gibbs Free Energy 0.106822 Eh
Sum of electronic and zero-point Energies -233.543329 Eh
Sum of electronic and thermal Energies -233.536650 Eh
Sum of electronic and thermal Enthalpies -233.535706 Eh
Sum of electronic and thermal Free Energies -233.572263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4955 0.0049 -1.2715 1.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3127 -33.6624 -34.4649 0.0060 2.9670 0.0093

Report data Creative Commons License
This HTML file Creative Commons License