GENERAL INFO

Title: 000283984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4
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: -770.358586207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 -0.0017 0.0137 0.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5830 -97.7838 -99.8155 -1.7581 5.9412 -1.0407

JOB |

Energies

Energy Value Units
SCF Done: -770.358509094 Eh
Zero-point correction 0.325998 Eh
Thermal correction to Energy 0.343350 Eh
Thermal correction to Enthalpy 0.344294 Eh
Thermal correction to Gibbs Free Energy 0.281409 Eh
Sum of electronic and zero-point Energies -770.032512 Eh
Sum of electronic and thermal Energies -770.015160 Eh
Sum of electronic and thermal Enthalpies -770.014215 Eh
Sum of electronic and thermal Free Energies -770.077100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 0.0124 0.0046 0.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6890 -99.2908 -97.2029 7.0951 3.7518 0.9065

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