GENERAL INFO

Title: 000193078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 Cl 3 I 1 N 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: -1636.87708002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8586 0.0452 0.0002 0.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6926 -92.0883 -92.7313 -3.4154 -0.0013 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1636.87715829 Eh
Zero-point correction 0.047313 Eh
Thermal correction to Energy 0.057025 Eh
Thermal correction to Enthalpy 0.057969 Eh
Thermal correction to Gibbs Free Energy 0.009083 Eh
Sum of electronic and zero-point Energies -1636.829845 Eh
Sum of electronic and thermal Energies -1636.820133 Eh
Sum of electronic and thermal Enthalpies -1636.819189 Eh
Sum of electronic and thermal Free Energies -1636.868075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8458 -0.1480 0.0000 0.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0424 -91.1941 -92.7304 -3.7753 0.0001 0.0000

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