GENERAL INFO

Title: 000031465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20186
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: -582.028231838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0345 0.7299 1.4972 2.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8701 -85.2321 -81.4446 0.2667 -5.4631 -0.4002

JOB |

Energies

Energy Value Units
SCF Done: -582.028239093 Eh
Zero-point correction 0.313173 Eh
Thermal correction to Energy 0.328664 Eh
Thermal correction to Enthalpy 0.329608 Eh
Thermal correction to Gibbs Free Energy 0.269275 Eh
Sum of electronic and zero-point Energies -581.715066 Eh
Sum of electronic and thermal Energies -581.699575 Eh
Sum of electronic and thermal Enthalpies -581.698631 Eh
Sum of electronic and thermal Free Energies -581.758965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0331 0.7220 1.5029 2.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0416 -85.2046 -81.4877 0.2849 -5.5651 -0.3568

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