GENERAL INFO

Title: 000286581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Cl4N3O2
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: -2460.37654159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4011 -3.3056 0.6086 4.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8177 -132.2110 -127.7862 7.3999 -0.8464 -0.9256

JOB |

Energies

Energy Value Units
SCF Done: -2460.37653206 Eh
Zero-point correction 0.102881 Eh
Thermal correction to Energy 0.118458 Eh
Thermal correction to Enthalpy 0.119402 Eh
Thermal correction to Gibbs Free Energy 0.057481 Eh
Sum of electronic and zero-point Energies -2460.273651 Eh
Sum of electronic and thermal Energies -2460.258074 Eh
Sum of electronic and thermal Enthalpies -2460.257130 Eh
Sum of electronic and thermal Free Energies -2460.319051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6097 3.0866 -0.5563 4.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7127 -134.7672 -127.7626 -6.1310 0.3385 -0.3498

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