GENERAL INFO

Title: 000103785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83492
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: -621.309844710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6937 0.5688 1.3931 1.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8666 -86.1847 -94.3293 3.4769 -0.4350 -2.6002

JOB |

Energies

Energy Value Units
SCF Done: -621.309840051 Eh
Zero-point correction 0.336823 Eh
Thermal correction to Energy 0.355139 Eh
Thermal correction to Enthalpy 0.356083 Eh
Thermal correction to Gibbs Free Energy 0.289643 Eh
Sum of electronic and zero-point Energies -620.973017 Eh
Sum of electronic and thermal Energies -620.954701 Eh
Sum of electronic and thermal Enthalpies -620.953757 Eh
Sum of electronic and thermal Free Energies -621.020197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6334 -0.2416 -1.5122 1.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1859 -86.1631 -95.1572 -3.1518 -0.9883 -0.8689

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