GENERAL INFO

Title: 000164288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 Cl 4 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: -2297.90739282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8378 -1.3492 -0.8836 6.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8739 -111.6231 -115.2178 -0.9036 -1.5628 1.8091

JOB |

Energies

Energy Value Units
SCF Done: -2297.90747670 Eh
Zero-point correction 0.108824 Eh
Thermal correction to Energy 0.122824 Eh
Thermal correction to Enthalpy 0.123769 Eh
Thermal correction to Gibbs Free Energy 0.065329 Eh
Sum of electronic and zero-point Energies -2297.798653 Eh
Sum of electronic and thermal Energies -2297.784652 Eh
Sum of electronic and thermal Enthalpies -2297.783708 Eh
Sum of electronic and thermal Free Energies -2297.842148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8890 1.4146 -0.0027 6.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7263 -110.4574 -116.0406 3.0461 0.0309 -0.0780

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