GENERAL INFO

Title: 000103668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -656.962125592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8442 -0.7797 -1.3422 1.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3194 -91.9732 -93.0192 -0.3215 -5.3441 -1.3652

JOB |

Energies

Energy Value Units
SCF Done: -656.962197186 Eh
Zero-point correction 0.304533 Eh
Thermal correction to Energy 0.319036 Eh
Thermal correction to Enthalpy 0.319980 Eh
Thermal correction to Gibbs Free Energy 0.262759 Eh
Sum of electronic and zero-point Energies -656.657664 Eh
Sum of electronic and thermal Energies -656.643161 Eh
Sum of electronic and thermal Enthalpies -656.642217 Eh
Sum of electronic and thermal Free Energies -656.699438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8142 0.9155 -1.2734 1.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2689 -92.1847 -93.0122 -0.6574 5.2599 1.5296

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