GENERAL INFO

Title: 000031462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 3
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: -696.407464735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9886 -0.6181 -0.4882 2.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3760 -96.4551 -93.0677 -5.9888 5.1206 0.0365

JOB |

Energies

Energy Value Units
SCF Done: -696.407473840 Eh
Zero-point correction 0.344044 Eh
Thermal correction to Energy 0.362129 Eh
Thermal correction to Enthalpy 0.363073 Eh
Thermal correction to Gibbs Free Energy 0.297855 Eh
Sum of electronic and zero-point Energies -696.063430 Eh
Sum of electronic and thermal Energies -696.045345 Eh
Sum of electronic and thermal Enthalpies -696.044401 Eh
Sum of electronic and thermal Free Energies -696.109619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9930 0.1919 -0.7526 2.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5720 -95.1243 -94.3256 -7.8088 -0.3324 1.7192

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