GENERAL INFO

Title: 000251212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154253
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: -770.414054086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6414 1.6421 0.5503 1.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5039 -91.0337 -102.7187 0.8251 -2.5836 4.1947

JOB |

Energies

Energy Value Units
SCF Done: -770.414027954 Eh
Zero-point correction 0.323367 Eh
Thermal correction to Energy 0.342807 Eh
Thermal correction to Enthalpy 0.343751 Eh
Thermal correction to Gibbs Free Energy 0.273154 Eh
Sum of electronic and zero-point Energies -770.090661 Eh
Sum of electronic and thermal Energies -770.071221 Eh
Sum of electronic and thermal Enthalpies -770.070277 Eh
Sum of electronic and thermal Free Energies -770.140874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5870 -0.9309 -0.1620 1.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2387 -91.3711 -103.2909 1.2954 3.4227 -2.0610

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