GENERAL INFO

Title: 000008180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5480
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: -582.060819441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4824 1.4901 -0.1683 1.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7504 -88.9023 -80.7477 -6.0984 0.7484 0.9841

JOB |

Energies

Energy Value Units
SCF Done: -582.060823447 Eh
Zero-point correction 0.311151 Eh
Thermal correction to Energy 0.328059 Eh
Thermal correction to Enthalpy 0.329003 Eh
Thermal correction to Gibbs Free Energy 0.263646 Eh
Sum of electronic and zero-point Energies -581.749672 Eh
Sum of electronic and thermal Energies -581.732765 Eh
Sum of electronic and thermal Enthalpies -581.731821 Eh
Sum of electronic and thermal Free Energies -581.797177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4747 -1.5018 0.0274 1.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7817 -89.0980 -80.6328 6.2547 -0.1689 0.1484

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