GENERAL INFO

Title: 000003030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2188
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: -1453.39590899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3999 -0.7580 -0.6967 1.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8890 -79.2752 -90.8418 4.4214 6.0663 0.1643

JOB |

Energies

Energy Value Units
SCF Done: -1453.39591707 Eh
Zero-point correction 0.123448 Eh
Thermal correction to Energy 0.136384 Eh
Thermal correction to Enthalpy 0.137328 Eh
Thermal correction to Gibbs Free Energy 0.083102 Eh
Sum of electronic and zero-point Energies -1453.272469 Eh
Sum of electronic and thermal Energies -1453.259533 Eh
Sum of electronic and thermal Enthalpies -1453.258589 Eh
Sum of electronic and thermal Free Energies -1453.312815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2811 -0.7858 -0.7237 1.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3046 -77.9214 -91.9189 2.0302 5.3963 2.3223

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