GENERAL INFO

Title: 000044007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 1
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: -543.749727094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5038 0.4692 0.3632 3.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0476 -75.6374 -79.1958 1.0219 0.9256 1.9879

JOB |

Energies

Energy Value Units
SCF Done: -543.749741602 Eh
Zero-point correction 0.289307 Eh
Thermal correction to Energy 0.304853 Eh
Thermal correction to Enthalpy 0.305797 Eh
Thermal correction to Gibbs Free Energy 0.246900 Eh
Sum of electronic and zero-point Energies -543.460434 Eh
Sum of electronic and thermal Energies -543.444889 Eh
Sum of electronic and thermal Enthalpies -543.443945 Eh
Sum of electronic and thermal Free Energies -543.502842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4741 -0.6421 -0.3836 3.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3462 -75.7947 -79.1591 -2.0211 -0.9726 1.9707

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