GENERAL INFO

Title: 000227875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O2
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: -621.307068061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0099 -0.0112 -1.5834 1.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7914 -86.7802 -94.5613 -0.0381 -6.7253 -0.0991

JOB |

Energies

Energy Value Units
SCF Done: -621.307061623 Eh
Zero-point correction 0.338617 Eh
Thermal correction to Energy 0.357195 Eh
Thermal correction to Enthalpy 0.358139 Eh
Thermal correction to Gibbs Free Energy 0.289028 Eh
Sum of electronic and zero-point Energies -620.968444 Eh
Sum of electronic and thermal Energies -620.949867 Eh
Sum of electronic and thermal Enthalpies -620.948923 Eh
Sum of electronic and thermal Free Energies -621.018033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0040 0.0331 -1.5868 1.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8696 -86.7800 -94.6649 0.1738 -6.7969 0.1091

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