GENERAL INFO

Title: 000112240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88133
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: -621.305523874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4125 -1.6043 -0.4136 2.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0789 -93.1731 -87.3644 12.8340 2.2568 -1.5573

JOB |

Energies

Energy Value Units
SCF Done: -621.305512576 Eh
Zero-point correction 0.338009 Eh
Thermal correction to Energy 0.356765 Eh
Thermal correction to Enthalpy 0.357709 Eh
Thermal correction to Gibbs Free Energy 0.286775 Eh
Sum of electronic and zero-point Energies -620.967503 Eh
Sum of electronic and thermal Energies -620.948748 Eh
Sum of electronic and thermal Enthalpies -620.947803 Eh
Sum of electronic and thermal Free Energies -621.018738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4092 1.6093 -0.4053 2.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2965 -93.2632 -87.3583 13.0160 -2.2087 1.5826

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