GENERAL INFO

Title: 000075154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -2260.06545647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1377 -0.8276 1.6693 2.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0854 -105.8397 -97.8651 2.4027 2.1467 1.8603

JOB |

Energies

Energy Value Units
SCF Done: -2260.06545218 Eh
Zero-point correction 0.115911 Eh
Thermal correction to Energy 0.130815 Eh
Thermal correction to Enthalpy 0.131759 Eh
Thermal correction to Gibbs Free Energy 0.072652 Eh
Sum of electronic and zero-point Energies -2259.949541 Eh
Sum of electronic and thermal Energies -2259.934637 Eh
Sum of electronic and thermal Enthalpies -2259.933693 Eh
Sum of electronic and thermal Free Energies -2259.992801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4790 0.6181 1.4821 2.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2031 -106.8353 -97.1489 0.4496 -1.9550 -1.4311

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