GENERAL INFO

Title: 000282725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H2Cl4O3
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: -2370.92901299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4686 -0.2102 3.4075 3.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8345 -117.3352 -110.7612 -2.4780 -3.7846 6.3197

JOB |

Energies

Energy Value Units
SCF Done: -2370.92903075 Eh
Zero-point correction 0.083209 Eh
Thermal correction to Energy 0.096917 Eh
Thermal correction to Enthalpy 0.097861 Eh
Thermal correction to Gibbs Free Energy 0.040686 Eh
Sum of electronic and zero-point Energies -2370.845822 Eh
Sum of electronic and thermal Energies -2370.832114 Eh
Sum of electronic and thermal Enthalpies -2370.831170 Eh
Sum of electronic and thermal Free Energies -2370.888345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3381 0.3922 -3.4446 3.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2017 -115.1283 -112.8629 -2.2090 1.4725 9.0137

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