GENERAL INFO

Title: 000090217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57503
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: -1817.80417493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8736 -3.6569 -0.0075 4.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3900 -101.0490 -97.3033 4.6511 0.0334 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -1817.80421870 Eh
Zero-point correction 0.123176 Eh
Thermal correction to Energy 0.135424 Eh
Thermal correction to Enthalpy 0.136368 Eh
Thermal correction to Gibbs Free Energy 0.083095 Eh
Sum of electronic and zero-point Energies -1817.681043 Eh
Sum of electronic and thermal Energies -1817.668795 Eh
Sum of electronic and thermal Enthalpies -1817.667851 Eh
Sum of electronic and thermal Free Energies -1817.721124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5200 3.0397 0.0117 4.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3877 -102.9917 -97.3035 -2.9204 -0.0453 -0.0163

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