GENERAL INFO

Title: 000108382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86035
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: -620.102427063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4648 -5.0656 0.7031 5.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8358 -94.3264 -84.9181 -19.2309 1.9533 0.7730

JOB |

Energies

Energy Value Units
SCF Done: -620.102400102 Eh
Zero-point correction 0.319132 Eh
Thermal correction to Energy 0.335463 Eh
Thermal correction to Enthalpy 0.336408 Eh
Thermal correction to Gibbs Free Energy 0.272922 Eh
Sum of electronic and zero-point Energies -619.783268 Eh
Sum of electronic and thermal Energies -619.766937 Eh
Sum of electronic and thermal Enthalpies -619.765993 Eh
Sum of electronic and thermal Free Energies -619.829478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3642 -5.0805 -0.7924 5.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4721 -95.3627 -85.0216 19.9508 2.4542 -1.2744

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