GENERAL INFO

Title: 000273764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5Cl4NO3
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: -2579.57145455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4077 0.3010 0.2063 4.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2025 -140.0100 -144.5017 -4.0780 9.4332 -3.4052

JOB |

Energies

Energy Value Units
SCF Done: -2579.57136785 Eh
Zero-point correction 0.143926 Eh
Thermal correction to Energy 0.162108 Eh
Thermal correction to Enthalpy 0.163052 Eh
Thermal correction to Gibbs Free Energy 0.093755 Eh
Sum of electronic and zero-point Energies -2579.427442 Eh
Sum of electronic and thermal Energies -2579.409260 Eh
Sum of electronic and thermal Enthalpies -2579.408316 Eh
Sum of electronic and thermal Free Energies -2579.477613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4019 0.2810 0.3189 4.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8186 -148.4532 -137.4930 11.6524 -1.8457 -2.3814

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