GENERAL INFO

Title: 000229700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.056360586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4430 -0.5706 -1.5687 1.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8871 -81.1054 -87.1375 2.0963 -3.6656 -2.8637

JOB |

Energies

Energy Value Units
SCF Done: -582.056363802 Eh
Zero-point correction 0.309648 Eh
Thermal correction to Energy 0.326738 Eh
Thermal correction to Enthalpy 0.327682 Eh
Thermal correction to Gibbs Free Energy 0.263852 Eh
Sum of electronic and zero-point Energies -581.746716 Eh
Sum of electronic and thermal Energies -581.729626 Eh
Sum of electronic and thermal Enthalpies -581.728682 Eh
Sum of electronic and thermal Free Energies -581.792512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5693 -0.7388 1.4537 1.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3646 -82.5927 -86.2333 -0.1910 -4.5233 2.7582

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