GENERAL INFO

Title: 000076856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48473
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: -1453.41755534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0574 0.0908 -0.0355 1.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7079 -93.7718 -89.2052 -13.4714 0.8503 -0.1877

JOB |

Energies

Energy Value Units
SCF Done: -1453.41753151 Eh
Zero-point correction 0.124174 Eh
Thermal correction to Energy 0.137011 Eh
Thermal correction to Enthalpy 0.137955 Eh
Thermal correction to Gibbs Free Energy 0.083684 Eh
Sum of electronic and zero-point Energies -1453.293357 Eh
Sum of electronic and thermal Energies -1453.280521 Eh
Sum of electronic and thermal Enthalpies -1453.279576 Eh
Sum of electronic and thermal Free Energies -1453.333848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0613 0.0351 0.0057 1.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6107 -95.1566 -89.2352 12.4069 0.0220 -0.0141

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