GENERAL INFO

Title: 000255882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl2NO2
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: -1432.25635244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1461 1.5164 -0.2893 5.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2984 -84.3017 -89.5166 -0.3344 -0.3647 -0.8781

JOB |

Energies

Energy Value Units
SCF Done: -1432.25634515 Eh
Zero-point correction 0.113548 Eh
Thermal correction to Energy 0.125471 Eh
Thermal correction to Enthalpy 0.126415 Eh
Thermal correction to Gibbs Free Energy 0.073055 Eh
Sum of electronic and zero-point Energies -1432.142797 Eh
Sum of electronic and thermal Energies -1432.130874 Eh
Sum of electronic and thermal Enthalpies -1432.129930 Eh
Sum of electronic and thermal Free Energies -1432.183290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1354 -1.5779 -0.0035 5.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2768 -83.5400 -89.6566 0.4506 -0.0191 -0.0369

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