GENERAL INFO

Title: 000107113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86188
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: -621.281706876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7294 -0.0085 -1.2562 2.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2926 -90.6671 -87.9414 -2.8833 1.0547 0.8951

JOB |

Energies

Energy Value Units
SCF Done: -621.281716645 Eh
Zero-point correction 0.339227 Eh
Thermal correction to Energy 0.356119 Eh
Thermal correction to Enthalpy 0.357063 Eh
Thermal correction to Gibbs Free Energy 0.296718 Eh
Sum of electronic and zero-point Energies -620.942489 Eh
Sum of electronic and thermal Energies -620.925598 Eh
Sum of electronic and thermal Enthalpies -620.924653 Eh
Sum of electronic and thermal Free Energies -620.984999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7371 0.0556 -1.2441 2.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1680 -90.8802 -87.8688 -2.7958 1.0113 0.9432

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