GENERAL INFO

Title: 000105591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -617.676494468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1077 -1.1752 1.7186 2.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0705 -85.4997 -81.9788 0.5529 -4.5944 -3.0706

JOB |

Energies

Energy Value Units
SCF Done: -617.676470664 Eh
Zero-point correction 0.271571 Eh
Thermal correction to Energy 0.287403 Eh
Thermal correction to Enthalpy 0.288348 Eh
Thermal correction to Gibbs Free Energy 0.227498 Eh
Sum of electronic and zero-point Energies -617.404900 Eh
Sum of electronic and thermal Energies -617.389067 Eh
Sum of electronic and thermal Enthalpies -617.388123 Eh
Sum of electronic and thermal Free Energies -617.448973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0681 1.5606 1.3802 2.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9938 -83.9708 -83.4932 1.3335 4.3758 3.4824

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