GENERAL INFO

Title: 000246089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151929
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: -621.284371743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7912 0.8436 -0.1508 1.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5921 -85.4318 -93.0548 5.2893 -3.0983 -1.1161

JOB |

Energies

Energy Value Units
SCF Done: -621.284410410 Eh
Zero-point correction 0.339141 Eh
Thermal correction to Energy 0.356622 Eh
Thermal correction to Enthalpy 0.357566 Eh
Thermal correction to Gibbs Free Energy 0.292018 Eh
Sum of electronic and zero-point Energies -620.945269 Eh
Sum of electronic and thermal Energies -620.927789 Eh
Sum of electronic and thermal Enthalpies -620.926845 Eh
Sum of electronic and thermal Free Energies -620.992393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7863 -0.7937 0.3360 1.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5729 -86.2314 -92.1806 -4.5394 4.2177 -2.6878

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