GENERAL INFO

Title: 000143080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -582.058875181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8479 0.0164 1.3205 1.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3138 -81.9092 -88.1519 -2.1357 6.6510 -0.4622

JOB |

Energies

Energy Value Units
SCF Done: -582.058907281 Eh
Zero-point correction 0.311173 Eh
Thermal correction to Energy 0.327890 Eh
Thermal correction to Enthalpy 0.328834 Eh
Thermal correction to Gibbs Free Energy 0.264070 Eh
Sum of electronic and zero-point Energies -581.747734 Eh
Sum of electronic and thermal Energies -581.731017 Eh
Sum of electronic and thermal Enthalpies -581.730073 Eh
Sum of electronic and thermal Free Energies -581.794837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8481 -0.0038 -1.3204 1.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4792 -81.8355 -88.2061 2.2991 6.6932 0.3920

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