GENERAL INFO

Title: 000015573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -610.926921872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3120 1.1616 -1.3191 1.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0907 -80.3054 -66.4598 -9.7787 2.8281 3.2487

JOB |

Energies

Energy Value Units
SCF Done: -610.926932562 Eh
Zero-point correction 0.170716 Eh
Thermal correction to Energy 0.181777 Eh
Thermal correction to Enthalpy 0.182721 Eh
Thermal correction to Gibbs Free Energy 0.132783 Eh
Sum of electronic and zero-point Energies -610.756217 Eh
Sum of electronic and thermal Energies -610.745155 Eh
Sum of electronic and thermal Enthalpies -610.744211 Eh
Sum of electronic and thermal Free Energies -610.794150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2982 0.6591 1.6320 1.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6885 -77.0450 -69.9435 7.7795 5.4365 -7.0582

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