GENERAL INFO

Title: 000141309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73457
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: -582.029200282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6041 -0.3869 -0.3694 1.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6467 -85.5614 -81.6462 3.3419 -2.0151 -0.0496

JOB |

Energies

Energy Value Units
SCF Done: -582.029098394 Eh
Zero-point correction 0.309577 Eh
Thermal correction to Energy 0.325786 Eh
Thermal correction to Enthalpy 0.326731 Eh
Thermal correction to Gibbs Free Energy 0.266366 Eh
Sum of electronic and zero-point Energies -581.719522 Eh
Sum of electronic and thermal Energies -581.703312 Eh
Sum of electronic and thermal Enthalpies -581.702368 Eh
Sum of electronic and thermal Free Energies -581.762732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6116 -0.2789 0.4306 1.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6487 -85.4017 -81.7409 -3.6465 -1.0632 0.9007

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