GENERAL INFO

Title: 000015314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 O 10
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: -1173.69579120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -3.7559 1.6329 4.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9739 -96.6788 -125.1143 0.0406 0.0181 0.1146

JOB |

Energies

Energy Value Units
SCF Done: -1173.69580563 Eh
Zero-point correction 0.163923 Eh
Thermal correction to Energy 0.182878 Eh
Thermal correction to Enthalpy 0.183822 Eh
Thermal correction to Gibbs Free Energy 0.115245 Eh
Sum of electronic and zero-point Energies -1173.531882 Eh
Sum of electronic and thermal Energies -1173.512927 Eh
Sum of electronic and thermal Enthalpies -1173.511983 Eh
Sum of electronic and thermal Free Energies -1173.580561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 3.8417 1.4204 4.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9731 -96.5133 -125.1175 0.0452 -0.0263 -1.7918

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