GENERAL INFO

Title: 000006958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3216
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: -611.011835705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7625 -0.4858 1.3453 3.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2668 -61.9358 -73.3179 -3.0878 5.6669 3.2361

JOB |

Energies

Energy Value Units
SCF Done: -611.011834600 Eh
Zero-point correction 0.170407 Eh
Thermal correction to Energy 0.181964 Eh
Thermal correction to Enthalpy 0.182908 Eh
Thermal correction to Gibbs Free Energy 0.132235 Eh
Sum of electronic and zero-point Energies -610.841427 Eh
Sum of electronic and thermal Energies -610.829871 Eh
Sum of electronic and thermal Enthalpies -610.828927 Eh
Sum of electronic and thermal Free Energies -610.879599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6896 0.4881 1.4847 3.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8255 -62.0101 -73.9521 -2.9806 -5.4582 -3.5933

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