GENERAL INFO

Title: 000108462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -761.165155559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1045 0.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9753 -86.8471 -74.2075 14.7477 0.0058 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -761.165154986 Eh
Zero-point correction 0.175055 Eh
Thermal correction to Energy 0.189892 Eh
Thermal correction to Enthalpy 0.190836 Eh
Thermal correction to Gibbs Free Energy 0.128748 Eh
Sum of electronic and zero-point Energies -760.990100 Eh
Sum of electronic and thermal Energies -760.975263 Eh
Sum of electronic and thermal Enthalpies -760.974319 Eh
Sum of electronic and thermal Free Energies -761.036407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1045 0.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6521 -87.1703 -74.2057 -14.8110 0.0004 0.0002

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