GENERAL INFO

Title: 000022823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -1740.47201542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 3.6146 -0.2406 3.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4707 -69.5352 -85.4672 1.1243 -2.1057 0.1862

JOB |

Energies

Energy Value Units
SCF Done: -1740.47198425 Eh
Zero-point correction 0.089509 Eh
Thermal correction to Energy 0.099925 Eh
Thermal correction to Enthalpy 0.100869 Eh
Thermal correction to Gibbs Free Energy 0.052655 Eh
Sum of electronic and zero-point Energies -1740.382475 Eh
Sum of electronic and thermal Energies -1740.372059 Eh
Sum of electronic and thermal Enthalpies -1740.371115 Eh
Sum of electronic and thermal Free Energies -1740.419329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4211 3.5899 0.2442 3.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6245 -68.3500 -85.4221 0.9491 -2.0661 0.0991

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