GENERAL INFO

Title: 000237617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4O9
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: -983.149533176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5194 -0.0002 0.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5774 -70.1841 -98.5458 0.0034 5.6533 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -983.149534043 Eh
Zero-point correction 0.120878 Eh
Thermal correction to Energy 0.135952 Eh
Thermal correction to Enthalpy 0.136897 Eh
Thermal correction to Gibbs Free Energy 0.077287 Eh
Sum of electronic and zero-point Energies -983.028656 Eh
Sum of electronic and thermal Energies -983.013582 Eh
Sum of electronic and thermal Enthalpies -983.012637 Eh
Sum of electronic and thermal Free Energies -983.072247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.5195 0.0002 0.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3786 -70.1715 -98.7447 -0.0006 5.7028 -0.0005

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