GENERAL INFO

Title: 000024998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16524
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: -1226.05445880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6507 -2.0721 -0.3295 2.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5094 -62.2180 -62.1340 -0.6275 -10.2766 5.8805

JOB |

Energies

Energy Value Units
SCF Done: -1226.05445278 Eh
Zero-point correction 0.096875 Eh
Thermal correction to Energy 0.106439 Eh
Thermal correction to Enthalpy 0.107384 Eh
Thermal correction to Gibbs Free Energy 0.059864 Eh
Sum of electronic and zero-point Energies -1225.957578 Eh
Sum of electronic and thermal Energies -1225.948013 Eh
Sum of electronic and thermal Enthalpies -1225.947069 Eh
Sum of electronic and thermal Free Energies -1225.994589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0610 -1.8818 1.5685 2.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1923 -62.9027 -56.7603 -7.9849 -8.2021 0.2316

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