GENERAL INFO

Title: 000019201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 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: -3114.71919015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.5174 -0.0001 1.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7501 -117.9810 -118.6481 -0.0004 0.0098 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3114.71919017 Eh
Zero-point correction 0.059440 Eh
Thermal correction to Energy 0.072028 Eh
Thermal correction to Enthalpy 0.072972 Eh
Thermal correction to Gibbs Free Energy 0.018817 Eh
Sum of electronic and zero-point Energies -3114.659750 Eh
Sum of electronic and thermal Energies -3114.647163 Eh
Sum of electronic and thermal Enthalpies -3114.646218 Eh
Sum of electronic and thermal Free Energies -3114.700373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.5174 -0.0001 1.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7501 -117.1134 -118.6481 -0.0003 0.0137 0.0000

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