GENERAL INFO

Title: 000263521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6Cl2N2O3
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: -1676.99724052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7540 0.3957 -0.3034 3.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7335 -120.1148 -120.6798 3.3772 -2.6060 4.1029

JOB |

Energies

Energy Value Units
SCF Done: -1676.99725799 Eh
Zero-point correction 0.153772 Eh
Thermal correction to Energy 0.169247 Eh
Thermal correction to Enthalpy 0.170191 Eh
Thermal correction to Gibbs Free Energy 0.109196 Eh
Sum of electronic and zero-point Energies -1676.843486 Eh
Sum of electronic and thermal Energies -1676.828011 Eh
Sum of electronic and thermal Enthalpies -1676.827067 Eh
Sum of electronic and thermal Free Energies -1676.888062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6853 -0.8208 -0.2988 3.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5381 -118.3549 -121.5544 4.4172 3.2439 -3.6150

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