GENERAL INFO

Title: 000020984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -574.166656517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3558 0.7835 1.0090 1.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1836 -69.6439 -62.4818 -5.1075 1.9303 -3.4225

JOB |

Energies

Energy Value Units
SCF Done: -574.166585789 Eh
Zero-point correction 0.184856 Eh
Thermal correction to Energy 0.197432 Eh
Thermal correction to Enthalpy 0.198376 Eh
Thermal correction to Gibbs Free Energy 0.144839 Eh
Sum of electronic and zero-point Energies -573.981730 Eh
Sum of electronic and thermal Energies -573.969154 Eh
Sum of electronic and thermal Enthalpies -573.968209 Eh
Sum of electronic and thermal Free Energies -574.021747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3721 0.6095 1.1029 1.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2015 -68.3968 -63.9417 -5.2751 1.1915 -4.5251

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