GENERAL INFO

Title: 000106938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -658.185622910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1067 -0.9102 -1.3914 1.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3095 -92.7562 -94.0723 -1.9572 -5.5059 -3.1560

JOB |

Energies

Energy Value Units
SCF Done: -658.185628779 Eh
Zero-point correction 0.327251 Eh
Thermal correction to Energy 0.341707 Eh
Thermal correction to Enthalpy 0.342651 Eh
Thermal correction to Gibbs Free Energy 0.285666 Eh
Sum of electronic and zero-point Energies -657.858377 Eh
Sum of electronic and thermal Energies -657.843922 Eh
Sum of electronic and thermal Enthalpies -657.842977 Eh
Sum of electronic and thermal Free Energies -657.899963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0786 0.9545 -1.3838 1.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0844 -92.7863 -94.2907 -1.9733 5.3963 3.1747

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