GENERAL INFO

Title: 000015607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -621.300060523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2905 1.5537 -0.1375 1.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0567 -95.0956 -86.6987 -5.8063 0.5777 0.7095

JOB |

Energies

Energy Value Units
SCF Done: -621.300047900 Eh
Zero-point correction 0.338499 Eh
Thermal correction to Energy 0.357197 Eh
Thermal correction to Enthalpy 0.358141 Eh
Thermal correction to Gibbs Free Energy 0.288363 Eh
Sum of electronic and zero-point Energies -620.961549 Eh
Sum of electronic and thermal Energies -620.942851 Eh
Sum of electronic and thermal Enthalpies -620.941907 Eh
Sum of electronic and thermal Free Energies -621.011685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2929 -1.5589 0.0364 1.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9920 -95.1663 -86.6413 5.9319 -0.2079 0.1437

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