GENERAL INFO

Title: 000085980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -621.311287003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0449 0.8020 1.9868 2.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5083 -84.8495 -95.7573 -4.8953 -3.0926 -2.4416

JOB |

Energies

Energy Value Units
SCF Done: -621.311188950 Eh
Zero-point correction 0.337775 Eh
Thermal correction to Energy 0.356314 Eh
Thermal correction to Enthalpy 0.357259 Eh
Thermal correction to Gibbs Free Energy 0.287902 Eh
Sum of electronic and zero-point Energies -620.973414 Eh
Sum of electronic and thermal Energies -620.954875 Eh
Sum of electronic and thermal Enthalpies -620.953930 Eh
Sum of electronic and thermal Free Energies -621.023287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0522 -0.3930 -2.1060 2.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2181 -84.2974 -96.9502 4.1895 3.5129 -0.4204

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