GENERAL INFO

Title: 000018105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15721
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: -1453.39610020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7968 5.2690 0.4927 5.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3322 -89.9681 -89.4094 0.1494 0.6634 0.2553

JOB |

Energies

Energy Value Units
SCF Done: -1453.39609821 Eh
Zero-point correction 0.124225 Eh
Thermal correction to Energy 0.136731 Eh
Thermal correction to Enthalpy 0.137675 Eh
Thermal correction to Gibbs Free Energy 0.082865 Eh
Sum of electronic and zero-point Energies -1453.271873 Eh
Sum of electronic and thermal Energies -1453.259367 Eh
Sum of electronic and thermal Enthalpies -1453.258423 Eh
Sum of electronic and thermal Free Energies -1453.313234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5546 4.9703 0.0038 5.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5981 -86.6418 -89.4839 -0.8928 -0.0018 0.0183

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