GENERAL INFO

Title: 000152111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 5
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: -686.127824442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6801 0.8330 2.8312 3.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1459 -96.4837 -73.6927 -9.1061 0.5571 -1.4730

JOB |

Energies

Energy Value Units
SCF Done: -686.127832731 Eh
Zero-point correction 0.171037 Eh
Thermal correction to Energy 0.184772 Eh
Thermal correction to Enthalpy 0.185716 Eh
Thermal correction to Gibbs Free Energy 0.129668 Eh
Sum of electronic and zero-point Energies -685.956796 Eh
Sum of electronic and thermal Energies -685.943061 Eh
Sum of electronic and thermal Enthalpies -685.942117 Eh
Sum of electronic and thermal Free Energies -685.998165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6899 0.8448 2.8185 3.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4382 -97.0613 -73.2975 -7.4511 0.4638 -0.4409

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