GENERAL INFO

Title: 000035191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 6 N 3 O 2
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: -3381.58088306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1705 -0.0001 1.0743 1.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0648 -158.2349 -145.6165 0.0037 -11.9146 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -3381.58088255 Eh
Zero-point correction 0.127159 Eh
Thermal correction to Energy 0.144478 Eh
Thermal correction to Enthalpy 0.145422 Eh
Thermal correction to Gibbs Free Energy 0.079747 Eh
Sum of electronic and zero-point Energies -3381.453723 Eh
Sum of electronic and thermal Energies -3381.436405 Eh
Sum of electronic and thermal Enthalpies -3381.435460 Eh
Sum of electronic and thermal Free Energies -3381.501135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1691 -0.0012 -1.0758 1.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8109 -158.2348 -145.7200 -0.0111 -12.4220 0.0183

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