GENERAL INFO

Title: 000035762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -2375.27120627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0802 0.3502 3.8098 3.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3712 -124.8683 -122.6825 0.3268 -8.6154 -0.6791

JOB |

Energies

Energy Value Units
SCF Done: -2375.27122218 Eh
Zero-point correction 0.142773 Eh
Thermal correction to Energy 0.158286 Eh
Thermal correction to Enthalpy 0.159231 Eh
Thermal correction to Gibbs Free Energy 0.096468 Eh
Sum of electronic and zero-point Energies -2375.128449 Eh
Sum of electronic and thermal Energies -2375.112936 Eh
Sum of electronic and thermal Enthalpies -2375.111992 Eh
Sum of electronic and thermal Free Energies -2375.174754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3895 -3.5788 1.2977 3.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6437 -120.1356 -123.5734 -6.6248 3.5710 -2.4439

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