GENERAL INFO

Title: 000257564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7Cl4N3
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: -2464.75255076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9418 -0.2434 -0.2034 0.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4239 -140.1184 -139.7216 -7.3164 -10.2511 0.9158

JOB |

Energies

Energy Value Units
SCF Done: -2464.75255397 Eh
Zero-point correction 0.164476 Eh
Thermal correction to Energy 0.181987 Eh
Thermal correction to Enthalpy 0.182931 Eh
Thermal correction to Gibbs Free Energy 0.115139 Eh
Sum of electronic and zero-point Energies -2464.588078 Eh
Sum of electronic and thermal Energies -2464.570567 Eh
Sum of electronic and thermal Enthalpies -2464.569623 Eh
Sum of electronic and thermal Free Energies -2464.637415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9007 0.4149 0.0603 0.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5924 -135.8064 -140.8386 -14.2074 0.3175 -0.1819

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