GENERAL INFO

Title: 000089748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 4
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: -769.191042522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3642 -1.8602 -1.5190 2.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4677 -97.1326 -96.9075 3.7987 1.8587 0.5178

JOB |

Energies

Energy Value Units
SCF Done: -769.191093848 Eh
Zero-point correction 0.299806 Eh
Thermal correction to Energy 0.319899 Eh
Thermal correction to Enthalpy 0.320843 Eh
Thermal correction to Gibbs Free Energy 0.248204 Eh
Sum of electronic and zero-point Energies -768.891288 Eh
Sum of electronic and thermal Energies -768.871195 Eh
Sum of electronic and thermal Enthalpies -768.870251 Eh
Sum of electronic and thermal Free Energies -768.942890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6699 2.4710 -1.0361 2.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6589 -96.5014 -97.6825 -1.7168 -1.3311 0.1919

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