GENERAL INFO

Title: 000032018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 4 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: -2277.18271805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6258 -1.7363 0.3471 2.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6399 -114.2325 -108.9755 -4.8806 1.7126 1.2855

JOB |

Energies

Energy Value Units
SCF Done: -2277.18272854 Eh
Zero-point correction 0.114869 Eh
Thermal correction to Energy 0.128735 Eh
Thermal correction to Enthalpy 0.129679 Eh
Thermal correction to Gibbs Free Energy 0.071432 Eh
Sum of electronic and zero-point Energies -2277.067860 Eh
Sum of electronic and thermal Energies -2277.053994 Eh
Sum of electronic and thermal Enthalpies -2277.053050 Eh
Sum of electronic and thermal Free Energies -2277.111296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0525 1.2517 0.0010 2.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5258 -111.8624 -108.7310 -6.8974 0.0303 0.0261

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