GENERAL INFO

Title: 000071544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -774.696510684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6057 -0.3311 -0.1487 0.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2542 -104.5568 -113.6524 0.4958 -3.6744 -0.3254

JOB |

Energies

Energy Value Units
SCF Done: -774.696493746 Eh
Zero-point correction 0.384193 Eh
Thermal correction to Energy 0.404922 Eh
Thermal correction to Enthalpy 0.405866 Eh
Thermal correction to Gibbs Free Energy 0.332605 Eh
Sum of electronic and zero-point Energies -774.312301 Eh
Sum of electronic and thermal Energies -774.291572 Eh
Sum of electronic and thermal Enthalpies -774.290628 Eh
Sum of electronic and thermal Free Energies -774.363889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5915 0.3608 0.1354 0.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1714 -104.6532 -113.9368 -0.8542 3.3642 0.1721

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