GENERAL INFO

Title: 000277153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5Cl4NO3
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: -2579.55968633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0250 3.8453 0.5778 5.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7891 -148.6879 -145.4317 15.3470 -6.2683 -2.9932

JOB |

Energies

Energy Value Units
SCF Done: -2579.55960773 Eh
Zero-point correction 0.143553 Eh
Thermal correction to Energy 0.161865 Eh
Thermal correction to Enthalpy 0.162809 Eh
Thermal correction to Gibbs Free Energy 0.093511 Eh
Sum of electronic and zero-point Energies -2579.416055 Eh
Sum of electronic and thermal Energies -2579.397743 Eh
Sum of electronic and thermal Enthalpies -2579.396798 Eh
Sum of electronic and thermal Free Energies -2579.466097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6909 -2.5914 3.3131 5.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9696 -140.6093 -150.6706 17.6366 -8.8411 0.6148

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