GENERAL INFO

Title: 000167621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.064054622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6066 3.3853 0.0726 4.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6726 -90.5532 -84.9568 -17.2328 -0.4772 -0.2383

JOB |

Energies

Energy Value Units
SCF Done: -620.064052939 Eh
Zero-point correction 0.314521 Eh
Thermal correction to Energy 0.332616 Eh
Thermal correction to Enthalpy 0.333561 Eh
Thermal correction to Gibbs Free Energy 0.265283 Eh
Sum of electronic and zero-point Energies -619.749532 Eh
Sum of electronic and thermal Energies -619.731436 Eh
Sum of electronic and thermal Enthalpies -619.730492 Eh
Sum of electronic and thermal Free Energies -619.798770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5845 -3.4094 -0.0036 4.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9460 -90.8787 -84.9494 -18.2333 -0.0532 0.0195

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