GENERAL INFO

Title: 000012490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -683.782808631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4747 -3.5469 -0.0399 3.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1204 -60.2969 -75.2535 -4.8549 0.0286 0.0443

JOB |

Energies

Energy Value Units
SCF Done: -683.782808637 Eh
Zero-point correction 0.129351 Eh
Thermal correction to Energy 0.140814 Eh
Thermal correction to Enthalpy 0.141759 Eh
Thermal correction to Gibbs Free Energy 0.090774 Eh
Sum of electronic and zero-point Energies -683.653457 Eh
Sum of electronic and thermal Energies -683.641994 Eh
Sum of electronic and thermal Enthalpies -683.641050 Eh
Sum of electronic and thermal Free Energies -683.692035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4718 3.5483 0.0081 3.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1055 -60.1749 -75.2523 -4.8932 0.0102 -0.0051

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