GENERAL INFO

Title: 000111377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88508
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: -658.126229901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4161 0.9425 1.0396 1.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1846 -89.8841 -96.3888 4.7261 -4.1647 4.9665

JOB |

Energies

Energy Value Units
SCF Done: -658.126228163 Eh
Zero-point correction 0.324968 Eh
Thermal correction to Energy 0.340172 Eh
Thermal correction to Enthalpy 0.341116 Eh
Thermal correction to Gibbs Free Energy 0.285253 Eh
Sum of electronic and zero-point Energies -657.801260 Eh
Sum of electronic and thermal Energies -657.786056 Eh
Sum of electronic and thermal Enthalpies -657.785112 Eh
Sum of electronic and thermal Free Energies -657.840975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3896 0.9417 -1.0755 1.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9586 -90.4067 -95.9656 -4.9046 -3.9348 -5.3027

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