GENERAL INFO

Title: 000212481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl2N2O6
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: -1864.11622991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9178 -1.9441 1.2636 5.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6345 -134.0818 -131.0684 4.3678 -1.1599 -1.0576

JOB |

Energies

Energy Value Units
SCF Done: -1864.11621633 Eh
Zero-point correction 0.153176 Eh
Thermal correction to Energy 0.172900 Eh
Thermal correction to Enthalpy 0.173844 Eh
Thermal correction to Gibbs Free Energy 0.101717 Eh
Sum of electronic and zero-point Energies -1863.963040 Eh
Sum of electronic and thermal Energies -1863.943316 Eh
Sum of electronic and thermal Enthalpies -1863.942372 Eh
Sum of electronic and thermal Free Energies -1864.014499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0273 1.4213 -1.5072 5.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1267 -135.0118 -130.9267 -3.2213 1.7141 -0.8371

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