GENERAL INFO

Title: 000225997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl4N2O3
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: -2481.46679556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6214 2.0533 0.0037 2.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6737 -134.3983 -123.9607 5.8435 0.0045 -0.0156

JOB |

Energies

Energy Value Units
SCF Done: -2481.46675269 Eh
Zero-point correction 0.114953 Eh
Thermal correction to Energy 0.130328 Eh
Thermal correction to Enthalpy 0.131272 Eh
Thermal correction to Gibbs Free Energy 0.070338 Eh
Sum of electronic and zero-point Energies -2481.351800 Eh
Sum of electronic and thermal Energies -2481.336424 Eh
Sum of electronic and thermal Enthalpies -2481.335480 Eh
Sum of electronic and thermal Free Energies -2481.396414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7359 -1.9571 -0.0018 2.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5610 -135.2025 -123.9601 -6.3518 -0.0002 -0.0058

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