GENERAL INFO

Title: 000198205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -2298.18587472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0356 -2.0641 0.0724 2.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6295 -104.6331 -108.8305 -0.1112 9.3032 -0.0316

JOB |

Energies

Energy Value Units
SCF Done: -2298.18590232 Eh
Zero-point correction 0.123988 Eh
Thermal correction to Energy 0.138721 Eh
Thermal correction to Enthalpy 0.139665 Eh
Thermal correction to Gibbs Free Energy 0.080948 Eh
Sum of electronic and zero-point Energies -2298.061914 Eh
Sum of electronic and thermal Energies -2298.047181 Eh
Sum of electronic and thermal Enthalpies -2298.046237 Eh
Sum of electronic and thermal Free Energies -2298.104955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0655 0.0015 -0.0031 2.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5179 -120.0685 -110.3983 0.0359 -0.0279 10.1999

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