GENERAL INFO

Title: 000006911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3309
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: -774.685578394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3480 -1.1300 -0.1059 1.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9961 -106.6035 -114.5458 7.1026 -1.6183 -0.3793

JOB |

Energies

Energy Value Units
SCF Done: -774.685614276 Eh
Zero-point correction 0.381665 Eh
Thermal correction to Energy 0.403087 Eh
Thermal correction to Enthalpy 0.404032 Eh
Thermal correction to Gibbs Free Energy 0.332373 Eh
Sum of electronic and zero-point Energies -774.303949 Eh
Sum of electronic and thermal Energies -774.282527 Eh
Sum of electronic and thermal Enthalpies -774.281583 Eh
Sum of electronic and thermal Free Energies -774.353241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7504 -0.0616 -0.1946 1.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4055 -95.1808 -114.5564 5.6187 0.9686 0.6645

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