GENERAL INFO

Title: 000271509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O4
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: -728.724855221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1732 -1.3447 -1.0907 2.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3863 -93.0939 -92.2430 -4.9792 5.9836 1.7262

JOB |

Energies

Energy Value Units
SCF Done: -728.724834552 Eh
Zero-point correction 0.253118 Eh
Thermal correction to Energy 0.268975 Eh
Thermal correction to Enthalpy 0.269919 Eh
Thermal correction to Gibbs Free Energy 0.205094 Eh
Sum of electronic and zero-point Energies -728.471717 Eh
Sum of electronic and thermal Energies -728.455860 Eh
Sum of electronic and thermal Enthalpies -728.454916 Eh
Sum of electronic and thermal Free Energies -728.519740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1848 -0.7839 -1.5349 2.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4537 -94.3526 -91.1530 -6.7539 3.6527 0.8150

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