GENERAL INFO

Title: 000025246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 2 O 2
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: -1226.05780915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5524 -3.3055 0.2663 3.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7996 -63.3811 -56.9743 -6.6762 -1.7331 0.8628

JOB |

Energies

Energy Value Units
SCF Done: -1226.05784045 Eh
Zero-point correction 0.097088 Eh
Thermal correction to Energy 0.106391 Eh
Thermal correction to Enthalpy 0.107335 Eh
Thermal correction to Gibbs Free Energy 0.059881 Eh
Sum of electronic and zero-point Energies -1225.960753 Eh
Sum of electronic and thermal Energies -1225.951449 Eh
Sum of electronic and thermal Enthalpies -1225.950505 Eh
Sum of electronic and thermal Free Energies -1225.997960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3347 -3.3637 0.5573 3.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8860 -61.1836 -57.1618 -7.8762 -0.2136 1.8091

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