GENERAL INFO

Title: 000221563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O3
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: -696.433398164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2484 -0.7336 -0.8031 1.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4926 -98.2850 -95.0764 -5.2538 0.9460 2.3079

JOB |

Energies

Energy Value Units
SCF Done: -696.433389643 Eh
Zero-point correction 0.341105 Eh
Thermal correction to Energy 0.360226 Eh
Thermal correction to Enthalpy 0.361171 Eh
Thermal correction to Gibbs Free Energy 0.292970 Eh
Sum of electronic and zero-point Energies -696.092285 Eh
Sum of electronic and thermal Energies -696.073163 Eh
Sum of electronic and thermal Enthalpies -696.072219 Eh
Sum of electronic and thermal Free Energies -696.140420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2891 -0.6334 -0.8716 1.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5181 -98.5921 -94.5907 -5.6499 0.4703 1.6241

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