GENERAL INFO

Title: 000212482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125372
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: -1864.12024024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3051 -2.0707 -0.8884 6.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2940 -134.4244 -131.9481 -5.0008 1.9045 1.4584

JOB |

Energies

Energy Value Units
SCF Done: -1864.12020916 Eh
Zero-point correction 0.153235 Eh
Thermal correction to Energy 0.173011 Eh
Thermal correction to Enthalpy 0.173955 Eh
Thermal correction to Gibbs Free Energy 0.101883 Eh
Sum of electronic and zero-point Energies -1863.966974 Eh
Sum of electronic and thermal Energies -1863.947198 Eh
Sum of electronic and thermal Enthalpies -1863.946254 Eh
Sum of electronic and thermal Free Energies -1864.018326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4448 1.4913 -1.0386 6.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2358 -135.3270 -131.9153 -3.0594 -1.2954 -1.5251

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