GENERAL INFO

Title: 000079298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -766.808303729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4512 4.8412 -0.2885 5.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6563 -90.4452 -96.4566 -2.9280 0.0597 -0.9170

JOB |

Energies

Energy Value Units
SCF Done: -766.808303350 Eh
Zero-point correction 0.259035 Eh
Thermal correction to Energy 0.276055 Eh
Thermal correction to Enthalpy 0.276999 Eh
Thermal correction to Gibbs Free Energy 0.212910 Eh
Sum of electronic and zero-point Energies -766.549269 Eh
Sum of electronic and thermal Energies -766.532249 Eh
Sum of electronic and thermal Enthalpies -766.531304 Eh
Sum of electronic and thermal Free Energies -766.595394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6226 4.7952 0.0354 5.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1073 -90.9067 -96.5415 3.3619 0.0534 0.1790

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