GENERAL INFO

Title: 000022189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 4 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: -2297.01005546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1052 -0.4229 -2.6967 2.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1326 -102.9450 -111.5808 -1.9907 9.0522 -2.1901

JOB |

Energies

Energy Value Units
SCF Done: -2297.01003076 Eh
Zero-point correction 0.100710 Eh
Thermal correction to Energy 0.114827 Eh
Thermal correction to Enthalpy 0.115772 Eh
Thermal correction to Gibbs Free Energy 0.055678 Eh
Sum of electronic and zero-point Energies -2296.909321 Eh
Sum of electronic and thermal Energies -2296.895203 Eh
Sum of electronic and thermal Enthalpies -2296.894259 Eh
Sum of electronic and thermal Free Energies -2296.954353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1208 0.2736 -2.7153 2.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5336 -102.5163 -111.2999 -1.8806 -8.9345 2.0914

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