GENERAL INFO

Title: 000180652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 4 N 2 O 3
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: -2481.46625622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0031 1.5400 0.0044 3.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7985 -125.7389 -123.9979 -1.1790 -0.0094 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -2481.46625545 Eh
Zero-point correction 0.115303 Eh
Thermal correction to Energy 0.130849 Eh
Thermal correction to Enthalpy 0.131793 Eh
Thermal correction to Gibbs Free Energy 0.070245 Eh
Sum of electronic and zero-point Energies -2481.350953 Eh
Sum of electronic and thermal Energies -2481.335407 Eh
Sum of electronic and thermal Enthalpies -2481.334463 Eh
Sum of electronic and thermal Free Energies -2481.396010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0007 1.5447 -0.0009 3.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4464 -126.4223 -123.9979 -0.7295 -0.0012 -0.0022

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