GENERAL INFO

Title: 000111032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88688
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: -658.157427860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9782 -1.2468 1.3590 2.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8318 -94.2395 -94.8072 3.6031 -4.4837 1.5816

JOB |

Energies

Energy Value Units
SCF Done: -658.157380738 Eh
Zero-point correction 0.322124 Eh
Thermal correction to Energy 0.339272 Eh
Thermal correction to Enthalpy 0.340216 Eh
Thermal correction to Gibbs Free Energy 0.277447 Eh
Sum of electronic and zero-point Energies -657.835257 Eh
Sum of electronic and thermal Energies -657.818109 Eh
Sum of electronic and thermal Enthalpies -657.817165 Eh
Sum of electronic and thermal Free Energies -657.879934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8834 1.3795 1.2946 2.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4823 -94.8736 -94.8219 3.1455 4.3909 -2.0004

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