GENERAL INFO

Title: 000012770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 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: -1216.78726826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0818 -0.0001 -0.0001 2.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5311 -87.1206 -90.5410 0.0007 0.0013 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1216.78726826 Eh
Zero-point correction 0.085863 Eh
Thermal correction to Energy 0.095873 Eh
Thermal correction to Enthalpy 0.096817 Eh
Thermal correction to Gibbs Free Energy 0.048128 Eh
Sum of electronic and zero-point Energies -1216.701405 Eh
Sum of electronic and thermal Energies -1216.691396 Eh
Sum of electronic and thermal Enthalpies -1216.690451 Eh
Sum of electronic and thermal Free Energies -1216.739140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0818 0.0000 0.0001 2.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0691 -87.1206 -90.5410 0.0000 0.0014 -0.0001

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