GENERAL INFO

Title: 000074877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1303.10914312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9052 -0.0012 2.6823 3.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0146 -78.1680 -81.6564 -0.0010 6.9280 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1303.10914637 Eh
Zero-point correction 0.114636 Eh
Thermal correction to Energy 0.124880 Eh
Thermal correction to Enthalpy 0.125824 Eh
Thermal correction to Gibbs Free Energy 0.076295 Eh
Sum of electronic and zero-point Energies -1302.994510 Eh
Sum of electronic and thermal Energies -1302.984266 Eh
Sum of electronic and thermal Enthalpies -1302.983322 Eh
Sum of electronic and thermal Free Energies -1303.032851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 2.8383 2.7529 3.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1680 -67.9540 -82.1357 0.0026 0.0001 -6.3305

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