GENERAL INFO

Title: 000240116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -696.384863554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7105 -0.9173 -1.0454 2.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7864 -93.1698 -92.5851 5.4688 0.0198 -1.4750

JOB |

Energies

Energy Value Units
SCF Done: -696.384878222 Eh
Zero-point correction 0.340732 Eh
Thermal correction to Energy 0.359780 Eh
Thermal correction to Enthalpy 0.360724 Eh
Thermal correction to Gibbs Free Energy 0.293019 Eh
Sum of electronic and zero-point Energies -696.044146 Eh
Sum of electronic and thermal Energies -696.025099 Eh
Sum of electronic and thermal Enthalpies -696.024154 Eh
Sum of electronic and thermal Free Energies -696.091859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7157 0.7460 1.1665 2.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2143 -92.3899 -93.2016 -5.4281 -0.8430 -1.5922

Report data Creative Commons License
This HTML file Creative Commons License