GENERAL INFO

Title: 000012201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -612.189705206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0040 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9274 -81.4713 -69.8835 4.2350 0.0004 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -612.189710275 Eh
Zero-point correction 0.189489 Eh
Thermal correction to Energy 0.202708 Eh
Thermal correction to Enthalpy 0.203653 Eh
Thermal correction to Gibbs Free Energy 0.148082 Eh
Sum of electronic and zero-point Energies -612.000221 Eh
Sum of electronic and thermal Energies -611.987002 Eh
Sum of electronic and thermal Enthalpies -611.986058 Eh
Sum of electronic and thermal Free Energies -612.041629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0040 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8300 -81.5687 -69.8835 3.7517 0.0004 0.0013

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