GENERAL INFO

Title: 000095401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60995
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: -582.033134060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6741 0.8366 1.4376 2.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2767 -83.2189 -81.4506 -5.2335 -2.8073 -0.0220

JOB |

Energies

Energy Value Units
SCF Done: -582.033131174 Eh
Zero-point correction 0.313018 Eh
Thermal correction to Energy 0.328468 Eh
Thermal correction to Enthalpy 0.329412 Eh
Thermal correction to Gibbs Free Energy 0.269398 Eh
Sum of electronic and zero-point Energies -581.720113 Eh
Sum of electronic and thermal Energies -581.704664 Eh
Sum of electronic and thermal Enthalpies -581.703719 Eh
Sum of electronic and thermal Free Energies -581.763733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6693 0.8191 1.4530 2.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1388 -83.2129 -81.4297 -5.2417 -2.9769 -0.0327

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