GENERAL INFO

Title: 000226919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143623
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: -621.309613167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6611 -0.6449 -1.6866 1.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7980 -86.4608 -94.9992 2.1136 -2.1982 -2.4652

JOB |

Energies

Energy Value Units
SCF Done: -621.309626984 Eh
Zero-point correction 0.337886 Eh
Thermal correction to Energy 0.355396 Eh
Thermal correction to Enthalpy 0.356340 Eh
Thermal correction to Gibbs Free Energy 0.291914 Eh
Sum of electronic and zero-point Energies -620.971740 Eh
Sum of electronic and thermal Energies -620.954231 Eh
Sum of electronic and thermal Enthalpies -620.953287 Eh
Sum of electronic and thermal Free Energies -621.017713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5220 -0.6747 1.7235 1.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9005 -86.1131 -95.4703 -2.5462 -1.3314 2.4055

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