GENERAL INFO

Title: 000234242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl4NO2
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: -2583.03792416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5006 2.1583 -1.6408 3.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2187 -149.0103 -149.3444 -4.1242 -7.0576 -2.0764

JOB |

Energies

Energy Value Units
SCF Done: -2583.03793219 Eh
Zero-point correction 0.197916 Eh
Thermal correction to Energy 0.217501 Eh
Thermal correction to Enthalpy 0.218445 Eh
Thermal correction to Gibbs Free Energy 0.145765 Eh
Sum of electronic and zero-point Energies -2582.840016 Eh
Sum of electronic and thermal Energies -2582.820431 Eh
Sum of electronic and thermal Enthalpies -2582.819487 Eh
Sum of electronic and thermal Free Energies -2582.892167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8515 0.2739 2.4703 3.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1967 -150.3291 -146.3901 7.9518 1.7411 -0.3154

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