GENERAL INFO

Title: 000052379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 2 O 5
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: -1679.82115846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5005 -1.3185 1.3105 1.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5238 -118.0983 -107.1825 -1.5444 0.3059 -1.8562

JOB |

Energies

Energy Value Units
SCF Done: -1679.82117337 Eh
Zero-point correction 0.143098 Eh
Thermal correction to Energy 0.159215 Eh
Thermal correction to Enthalpy 0.160159 Eh
Thermal correction to Gibbs Free Energy 0.097593 Eh
Sum of electronic and zero-point Energies -1679.678076 Eh
Sum of electronic and thermal Energies -1679.661959 Eh
Sum of electronic and thermal Enthalpies -1679.661015 Eh
Sum of electronic and thermal Free Energies -1679.723580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7237 1.7237 0.4608 1.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5237 -113.2861 -111.5729 -2.4195 1.3929 5.6103

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