GENERAL INFO

Title: 000162061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -699.756569858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5359 0.3044 -0.1062 0.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5690 -101.2752 -101.8478 4.4732 0.8260 -2.8563

JOB |

Energies

Energy Value Units
SCF Done: -699.756551504 Eh
Zero-point correction 0.399268 Eh
Thermal correction to Energy 0.417684 Eh
Thermal correction to Enthalpy 0.418629 Eh
Thermal correction to Gibbs Free Energy 0.352140 Eh
Sum of electronic and zero-point Energies -699.357283 Eh
Sum of electronic and thermal Energies -699.338867 Eh
Sum of electronic and thermal Enthalpies -699.337923 Eh
Sum of electronic and thermal Free Energies -699.404411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5163 0.3411 0.0927 0.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0635 -101.3548 -102.2229 -4.3256 1.0302 2.7700

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