GENERAL INFO

Title: 000011812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6918
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: -683.794414165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1367 3.7768 0.0656 4.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7818 -78.7247 -75.2642 4.1289 -0.7628 -0.2203

JOB |

Energies

Energy Value Units
SCF Done: -683.794419800 Eh
Zero-point correction 0.129821 Eh
Thermal correction to Energy 0.140798 Eh
Thermal correction to Enthalpy 0.141742 Eh
Thermal correction to Gibbs Free Energy 0.092118 Eh
Sum of electronic and zero-point Energies -683.664599 Eh
Sum of electronic and thermal Energies -683.653622 Eh
Sum of electronic and thermal Enthalpies -683.652678 Eh
Sum of electronic and thermal Free Energies -683.702302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1150 3.7895 0.0057 4.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7304 -78.3856 -75.2946 -3.9131 0.0305 0.0736

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