GENERAL INFO

Title: 000022108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 N 1 O 3
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: -1430.09523825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4657 -3.7684 -0.0005 5.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5624 -75.7993 -81.7609 6.4205 -0.0017 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1430.09523282 Eh
Zero-point correction 0.083974 Eh
Thermal correction to Energy 0.093904 Eh
Thermal correction to Enthalpy 0.094848 Eh
Thermal correction to Gibbs Free Energy 0.047621 Eh
Sum of electronic and zero-point Energies -1430.011259 Eh
Sum of electronic and thermal Energies -1430.001329 Eh
Sum of electronic and thermal Enthalpies -1430.000385 Eh
Sum of electronic and thermal Free Energies -1430.047612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0477 -4.9853 0.0005 5.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9962 -74.6007 -81.7604 1.0907 -0.0023 -0.0017

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