GENERAL INFO

Title: 000267218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl4NO
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: -2468.65329815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3938 -1.4004 1.2914 4.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4233 -130.1903 -141.6487 -10.6004 -1.9121 -3.1200

JOB |

Energies

Energy Value Units
SCF Done: -2468.65330833 Eh
Zero-point correction 0.166742 Eh
Thermal correction to Energy 0.183906 Eh
Thermal correction to Enthalpy 0.184850 Eh
Thermal correction to Gibbs Free Energy 0.121234 Eh
Sum of electronic and zero-point Energies -2468.486567 Eh
Sum of electronic and thermal Energies -2468.469402 Eh
Sum of electronic and thermal Enthalpies -2468.468458 Eh
Sum of electronic and thermal Free Energies -2468.532075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3109 1.6642 -1.2562 4.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8916 -128.6040 -141.7179 10.7521 2.4412 -2.9076

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