GENERAL INFO

Title: 000088078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 2
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: -659.365043167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7851 1.2105 -0.8889 2.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3134 -93.8409 -94.1990 -10.3075 6.2928 1.4968

JOB |

Energies

Energy Value Units
SCF Done: -659.365029252 Eh
Zero-point correction 0.345131 Eh
Thermal correction to Energy 0.362146 Eh
Thermal correction to Enthalpy 0.363090 Eh
Thermal correction to Gibbs Free Energy 0.299145 Eh
Sum of electronic and zero-point Energies -659.019899 Eh
Sum of electronic and thermal Energies -659.002883 Eh
Sum of electronic and thermal Enthalpies -659.001939 Eh
Sum of electronic and thermal Free Energies -659.065884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7886 -1.2344 0.8484 2.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5303 -94.0219 -94.0401 10.5771 -6.0453 1.4545

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