GENERAL INFO

Title: 000035582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 6 N 3 O 1
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: -3307.63557714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9136 0.8831 0.2288 4.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6716 -154.9061 -142.5055 -5.4129 -0.0822 1.6172

JOB |

Energies

Energy Value Units
SCF Done: -3307.63547719 Eh
Zero-point correction 0.146061 Eh
Thermal correction to Energy 0.165215 Eh
Thermal correction to Enthalpy 0.166159 Eh
Thermal correction to Gibbs Free Energy 0.095469 Eh
Sum of electronic and zero-point Energies -3307.489416 Eh
Sum of electronic and thermal Energies -3307.470262 Eh
Sum of electronic and thermal Enthalpies -3307.469318 Eh
Sum of electronic and thermal Free Energies -3307.540009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2214 2.6741 -0.0146 4.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7937 -146.3297 -142.3658 12.8664 0.0778 -0.1889

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