GENERAL INFO

Title: 000047447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 6 N 1 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: -3349.31556558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6367 -2.9233 0.2390 3.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7774 -150.6395 -156.1909 -1.8068 0.7563 4.2707

JOB |

Energies

Energy Value Units
SCF Done: -3349.31554906 Eh
Zero-point correction 0.140536 Eh
Thermal correction to Energy 0.160078 Eh
Thermal correction to Enthalpy 0.161022 Eh
Thermal correction to Gibbs Free Energy 0.089119 Eh
Sum of electronic and zero-point Energies -3349.175013 Eh
Sum of electronic and thermal Energies -3349.155471 Eh
Sum of electronic and thermal Enthalpies -3349.154527 Eh
Sum of electronic and thermal Free Energies -3349.226430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5613 2.6803 -1.2289 3.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4458 -148.0950 -158.2911 1.3240 -1.0648 1.3875

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