GENERAL INFO

Title: 000143518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77886
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: -1190.14526605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5782 4.0353 -0.3721 4.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1938 -61.4241 -63.8029 3.2341 3.6646 -1.5403

JOB |

Energies

Energy Value Units
SCF Done: -1190.14532012 Eh
Zero-point correction 0.119484 Eh
Thermal correction to Energy 0.129563 Eh
Thermal correction to Enthalpy 0.130507 Eh
Thermal correction to Gibbs Free Energy 0.083508 Eh
Sum of electronic and zero-point Energies -1190.025837 Eh
Sum of electronic and thermal Energies -1190.015757 Eh
Sum of electronic and thermal Enthalpies -1190.014813 Eh
Sum of electronic and thermal Free Energies -1190.061812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6570 -3.4919 -2.5072 4.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2259 -64.6106 -60.7473 5.2279 -0.7599 2.0132

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