GENERAL INFO

Title: 000032472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 Cl 6 N 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: -3345.46560930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5249 -0.0007 -0.0009 4.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9505 -160.1643 -156.9243 0.0036 -0.0020 -0.9651

JOB |

Energies

Energy Value Units
SCF Done: -3345.46560208 Eh
Zero-point correction 0.139017 Eh
Thermal correction to Energy 0.158301 Eh
Thermal correction to Enthalpy 0.159245 Eh
Thermal correction to Gibbs Free Energy 0.086428 Eh
Sum of electronic and zero-point Energies -3345.326585 Eh
Sum of electronic and thermal Energies -3345.307301 Eh
Sum of electronic and thermal Enthalpies -3345.306357 Eh
Sum of electronic and thermal Free Energies -3345.379174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5247 -0.0006 -0.0007 4.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6251 -160.2769 -156.8078 -0.0026 0.0023 0.7370

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