GENERAL INFO

Title: 000017373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 3 N 1 O 1
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: -1817.78671467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0224 2.5223 0.5359 3.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2139 -93.2425 -98.8175 1.5834 0.6807 0.8983

JOB |

Energies

Energy Value Units
SCF Done: -1817.78672448 Eh
Zero-point correction 0.123910 Eh
Thermal correction to Energy 0.136392 Eh
Thermal correction to Enthalpy 0.137336 Eh
Thermal correction to Gibbs Free Energy 0.081895 Eh
Sum of electronic and zero-point Energies -1817.662815 Eh
Sum of electronic and thermal Energies -1817.650332 Eh
Sum of electronic and thermal Enthalpies -1817.649388 Eh
Sum of electronic and thermal Free Energies -1817.704829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9362 2.6761 -0.0327 3.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2794 -93.6506 -98.9345 0.3233 0.3923 -0.0311

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