GENERAL INFO

Title: 000016488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -798.180309154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0692 -0.2941 1.2083 1.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2347 -81.5196 -86.1590 8.4897 1.3992 -4.1523

JOB |

Energies

Energy Value Units
SCF Done: -798.180310170 Eh
Zero-point correction 0.160982 Eh
Thermal correction to Energy 0.174881 Eh
Thermal correction to Enthalpy 0.175826 Eh
Thermal correction to Gibbs Free Energy 0.119724 Eh
Sum of electronic and zero-point Energies -798.019328 Eh
Sum of electronic and thermal Energies -798.005429 Eh
Sum of electronic and thermal Enthalpies -798.004484 Eh
Sum of electronic and thermal Free Energies -798.060586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1730 0.0458 1.1454 1.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2177 -76.9172 -86.7172 7.7165 -2.5351 3.7188

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