GENERAL INFO

Title: 000081868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52674
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: -620.099243205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7669 -0.3792 -1.3907 2.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9959 -85.2467 -88.1247 2.8608 9.3617 -0.8339

JOB |

Energies

Energy Value Units
SCF Done: -620.099155226 Eh
Zero-point correction 0.320974 Eh
Thermal correction to Energy 0.335373 Eh
Thermal correction to Enthalpy 0.336318 Eh
Thermal correction to Gibbs Free Energy 0.279947 Eh
Sum of electronic and zero-point Energies -619.778181 Eh
Sum of electronic and thermal Energies -619.763782 Eh
Sum of electronic and thermal Enthalpies -619.762838 Eh
Sum of electronic and thermal Free Energies -619.819208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7313 0.1120 1.4795 2.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6779 -84.9798 -88.8963 -1.3645 -9.8275 -0.1480

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