GENERAL INFO

Title: 000181332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -620.093281977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0182 2.3727 -0.0066 2.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9220 -88.4110 -91.5137 0.0245 9.5443 -0.0550

JOB |

Energies

Energy Value Units
SCF Done: -620.093203288 Eh
Zero-point correction 0.313687 Eh
Thermal correction to Energy 0.331792 Eh
Thermal correction to Enthalpy 0.332736 Eh
Thermal correction to Gibbs Free Energy 0.268484 Eh
Sum of electronic and zero-point Energies -619.779516 Eh
Sum of electronic and thermal Energies -619.761411 Eh
Sum of electronic and thermal Enthalpies -619.760467 Eh
Sum of electronic and thermal Free Energies -619.824719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -2.3731 0.0013 2.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1356 -88.4906 -93.3000 -0.0003 -8.9281 -0.0056

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