GENERAL INFO

Title: 000286436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl3N2O3
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: -2212.31154846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9952 4.8224 -0.0018 5.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6245 -133.4433 -145.2982 0.7619 -0.0069 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -2212.31158669 Eh
Zero-point correction 0.153407 Eh
Thermal correction to Energy 0.170503 Eh
Thermal correction to Enthalpy 0.171447 Eh
Thermal correction to Gibbs Free Energy 0.107882 Eh
Sum of electronic and zero-point Energies -2212.158179 Eh
Sum of electronic and thermal Energies -2212.141084 Eh
Sum of electronic and thermal Enthalpies -2212.140140 Eh
Sum of electronic and thermal Free Energies -2212.203705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1591 -5.0879 -0.0018 5.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8969 -132.4508 -145.2986 -0.8403 0.0074 -0.0044

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