GENERAL INFO

Title: 000107871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -1338.03355689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5558 -0.9801 -0.9514 3.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1102 -63.1242 -71.3208 4.8362 1.0699 -2.5331

JOB |

Energies

Energy Value Units
SCF Done: -1338.03353636 Eh
Zero-point correction 0.085148 Eh
Thermal correction to Energy 0.095060 Eh
Thermal correction to Enthalpy 0.096005 Eh
Thermal correction to Gibbs Free Energy 0.048134 Eh
Sum of electronic and zero-point Energies -1337.948388 Eh
Sum of electronic and thermal Energies -1337.938476 Eh
Sum of electronic and thermal Enthalpies -1337.937532 Eh
Sum of electronic and thermal Free Energies -1337.985402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4322 0.9381 1.3596 3.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8584 -62.5515 -71.1859 -6.1105 0.6528 -1.3870

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