GENERAL INFO

Title: 000298941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H5Cl2NO3
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: -1621.61750413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2274 -6.0536 -1.6735 6.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2763 -112.5387 -113.5577 -11.3875 7.0038 -3.1284

JOB |

Energies

Energy Value Units
SCF Done: -1621.61747816 Eh
Zero-point correction 0.134719 Eh
Thermal correction to Energy 0.149667 Eh
Thermal correction to Enthalpy 0.150611 Eh
Thermal correction to Gibbs Free Energy 0.089061 Eh
Sum of electronic and zero-point Energies -1621.482759 Eh
Sum of electronic and thermal Energies -1621.467812 Eh
Sum of electronic and thermal Enthalpies -1621.466867 Eh
Sum of electronic and thermal Free Energies -1621.528417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2873 -5.7717 -1.5506 6.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8073 -115.9922 -113.5506 -14.2019 6.4203 -1.3617

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