GENERAL INFO

Title: 000271312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O5
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: -837.189066047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3705 -5.3629 -0.7992 5.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9868 -116.5644 -94.7689 -3.8337 -1.5602 -1.7753

JOB |

Energies

Energy Value Units
SCF Done: -837.189037932 Eh
Zero-point correction 0.175590 Eh
Thermal correction to Energy 0.189373 Eh
Thermal correction to Enthalpy 0.190317 Eh
Thermal correction to Gibbs Free Energy 0.134165 Eh
Sum of electronic and zero-point Energies -837.013448 Eh
Sum of electronic and thermal Energies -836.999665 Eh
Sum of electronic and thermal Enthalpies -836.998721 Eh
Sum of electronic and thermal Free Energies -837.054873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9582 -5.3472 -0.1616 5.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0370 -117.5133 -94.5534 2.1540 -2.0079 1.0861

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