GENERAL INFO

Title: 000134092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 6
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: -758.919504412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9619 -4.3343 1.1866 5.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2574 -71.9552 -85.1020 2.4712 3.6880 5.6630

JOB |

Energies

Energy Value Units
SCF Done: -758.919500106 Eh
Zero-point correction 0.132351 Eh
Thermal correction to Energy 0.145247 Eh
Thermal correction to Enthalpy 0.146191 Eh
Thermal correction to Gibbs Free Energy 0.092788 Eh
Sum of electronic and zero-point Energies -758.787150 Eh
Sum of electronic and thermal Energies -758.774253 Eh
Sum of electronic and thermal Enthalpies -758.773309 Eh
Sum of electronic and thermal Free Energies -758.826712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7001 -4.5000 1.3966 5.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2813 -71.2687 -85.6263 3.4927 2.5803 5.6253

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