GENERAL INFO

Title: 000085650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 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: -2257.75488036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3315 -0.1814 -0.9118 1.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8314 -95.4346 -106.0956 -2.8630 2.3959 -1.1303

JOB |

Energies

Energy Value Units
SCF Done: -2257.75490284 Eh
Zero-point correction 0.072880 Eh
Thermal correction to Energy 0.085443 Eh
Thermal correction to Enthalpy 0.086388 Eh
Thermal correction to Gibbs Free Energy 0.031102 Eh
Sum of electronic and zero-point Energies -2257.682023 Eh
Sum of electronic and thermal Energies -2257.669459 Eh
Sum of electronic and thermal Enthalpies -2257.668515 Eh
Sum of electronic and thermal Free Energies -2257.723801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3003 0.1795 -0.9565 1.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2500 -94.9785 -106.3602 -2.1304 -2.2587 0.1881

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