GENERAL INFO

Title: 000143826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 2 O 1
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: -1190.15702304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3462 0.3820 -1.3372 3.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9225 -65.5153 -63.4274 -0.9306 -0.0761 1.5288

JOB |

Energies

Energy Value Units
SCF Done: -1190.15705610 Eh
Zero-point correction 0.121192 Eh
Thermal correction to Energy 0.131046 Eh
Thermal correction to Enthalpy 0.131991 Eh
Thermal correction to Gibbs Free Energy 0.084224 Eh
Sum of electronic and zero-point Energies -1190.035864 Eh
Sum of electronic and thermal Energies -1190.026010 Eh
Sum of electronic and thermal Enthalpies -1190.025066 Eh
Sum of electronic and thermal Free Energies -1190.072832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1834 0.3631 -1.6921 3.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2917 -65.7892 -63.4866 -1.0476 -0.3087 1.6829

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