GENERAL INFO

Title: 000183945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 2 I 1 N 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: -1350.51091328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4162 -3.0606 3.2893 6.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3054 -110.1855 -107.0164 -5.5123 -4.0301 -0.4809

JOB |

Energies

Energy Value Units
SCF Done: -1350.51088212 Eh
Zero-point correction 0.155066 Eh
Thermal correction to Energy 0.168806 Eh
Thermal correction to Enthalpy 0.169750 Eh
Thermal correction to Gibbs Free Energy 0.112206 Eh
Sum of electronic and zero-point Energies -1350.355816 Eh
Sum of electronic and thermal Energies -1350.342076 Eh
Sum of electronic and thermal Enthalpies -1350.341132 Eh
Sum of electronic and thermal Free Energies -1350.398676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9229 0.2098 5.5768 6.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4847 -106.2611 -104.7798 -5.4833 5.4383 5.1830

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