GENERAL INFO

Title: 000276162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O4
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: -769.165326864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5524 -2.6328 -0.3321 2.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7458 -92.6573 -101.2223 -6.5949 -0.3315 1.2322

JOB |

Energies

Energy Value Units
SCF Done: -769.165382444 Eh
Zero-point correction 0.308263 Eh
Thermal correction to Energy 0.323357 Eh
Thermal correction to Enthalpy 0.324301 Eh
Thermal correction to Gibbs Free Energy 0.266269 Eh
Sum of electronic and zero-point Energies -768.857119 Eh
Sum of electronic and thermal Energies -768.842025 Eh
Sum of electronic and thermal Enthalpies -768.841081 Eh
Sum of electronic and thermal Free Energies -768.899113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5601 -2.6463 -0.1750 2.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7586 -92.4866 -101.3406 -6.5013 0.2275 0.6126

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