GENERAL INFO

Title: 000284560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl2IN
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: -1216.78341108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1371 1.9076 -0.0005 3.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5941 -78.1741 -90.5357 -9.0929 0.0021 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1216.78322605 Eh
Zero-point correction 0.085713 Eh
Thermal correction to Energy 0.095772 Eh
Thermal correction to Enthalpy 0.096717 Eh
Thermal correction to Gibbs Free Energy 0.048014 Eh
Sum of electronic and zero-point Energies -1216.697513 Eh
Sum of electronic and thermal Energies -1216.687454 Eh
Sum of electronic and thermal Enthalpies -1216.686509 Eh
Sum of electronic and thermal Free Energies -1216.735212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4522 1.2527 0.0005 3.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4440 -80.9382 -90.5370 11.8714 0.0033 0.0020

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