GENERAL INFO

Title: 000242149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
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: -699.783408461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0782 0.5094 -0.0162 2.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8784 -99.3349 -104.3085 -0.3293 -0.6999 -0.8536

JOB |

Energies

Energy Value Units
SCF Done: -699.783445468 Eh
Zero-point correction 0.395309 Eh
Thermal correction to Energy 0.415139 Eh
Thermal correction to Enthalpy 0.416083 Eh
Thermal correction to Gibbs Free Energy 0.346850 Eh
Sum of electronic and zero-point Energies -699.388137 Eh
Sum of electronic and thermal Energies -699.368307 Eh
Sum of electronic and thermal Enthalpies -699.367363 Eh
Sum of electronic and thermal Free Energies -699.436595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0952 -0.4336 -0.0182 2.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7744 -99.3126 -104.3249 -0.3139 0.6686 0.8394

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