GENERAL INFO

Title: 000291466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2N2O3
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: -1562.71072001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1776 3.1834 -1.9740 4.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3575 -97.2890 -103.3615 18.6288 -6.6032 -2.7841

JOB |

Energies

Energy Value Units
SCF Done: -1562.71073777 Eh
Zero-point correction 0.133699 Eh
Thermal correction to Energy 0.148111 Eh
Thermal correction to Enthalpy 0.149056 Eh
Thermal correction to Gibbs Free Energy 0.091073 Eh
Sum of electronic and zero-point Energies -1562.577039 Eh
Sum of electronic and thermal Energies -1562.562626 Eh
Sum of electronic and thermal Enthalpies -1562.561682 Eh
Sum of electronic and thermal Free Energies -1562.619665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9752 2.8707 -1.2969 4.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7096 -88.4186 -104.3603 18.1533 -3.2383 -1.8507

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