GENERAL INFO

Title: 000229382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141629
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: -621.291351028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2910 1.2170 0.0594 2.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7685 -93.2304 -86.8087 -11.3848 -0.5759 -0.2868

JOB |

Energies

Energy Value Units
SCF Done: -621.291358828 Eh
Zero-point correction 0.339199 Eh
Thermal correction to Energy 0.357530 Eh
Thermal correction to Enthalpy 0.358474 Eh
Thermal correction to Gibbs Free Energy 0.289573 Eh
Sum of electronic and zero-point Energies -620.952159 Eh
Sum of electronic and thermal Energies -620.933829 Eh
Sum of electronic and thermal Enthalpies -620.932885 Eh
Sum of electronic and thermal Free Energies -621.001785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2870 -1.2260 0.0098 2.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2736 -93.3245 -86.7954 -11.6204 0.0783 0.0168

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