GENERAL INFO

Title: 000024198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 O 3
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: -1453.41539022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1870 -0.5241 -1.9898 2.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9354 -86.7113 -88.5227 -2.0012 5.8114 -1.8410

JOB |

Energies

Energy Value Units
SCF Done: -1453.41542001 Eh
Zero-point correction 0.124075 Eh
Thermal correction to Energy 0.136593 Eh
Thermal correction to Enthalpy 0.137537 Eh
Thermal correction to Gibbs Free Energy 0.083214 Eh
Sum of electronic and zero-point Energies -1453.291345 Eh
Sum of electronic and thermal Energies -1453.278827 Eh
Sum of electronic and thermal Enthalpies -1453.277883 Eh
Sum of electronic and thermal Free Energies -1453.332206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0712 -0.0536 2.1195 2.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3714 -86.3591 -89.0098 3.5256 5.6097 0.5986

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