GENERAL INFO

Title: 000186797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3Cl4NO2
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: -2312.94929066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6983 -1.6105 -0.0054 2.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5685 -101.4689 -109.6604 2.3086 0.0285 -1.7499

JOB |

Energies

Energy Value Units
SCF Done: -2312.94929167 Eh
Zero-point correction 0.088285 Eh
Thermal correction to Energy 0.102445 Eh
Thermal correction to Enthalpy 0.103389 Eh
Thermal correction to Gibbs Free Energy 0.044938 Eh
Sum of electronic and zero-point Energies -2312.861007 Eh
Sum of electronic and thermal Energies -2312.846847 Eh
Sum of electronic and thermal Enthalpies -2312.845903 Eh
Sum of electronic and thermal Free Energies -2312.904354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0362 -1.1536 -0.0203 2.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1238 -100.6831 -109.7437 -2.0766 0.3792 -1.5002

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