GENERAL INFO

Title: 000283843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl2IN
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1216.77800671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2716 -0.0011 0.0061 5.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0707 -86.5466 -90.5724 0.0035 -0.0239 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1216.77800670 Eh
Zero-point correction 0.085546 Eh
Thermal correction to Energy 0.095667 Eh
Thermal correction to Enthalpy 0.096611 Eh
Thermal correction to Gibbs Free Energy 0.047890 Eh
Sum of electronic and zero-point Energies -1216.692461 Eh
Sum of electronic and thermal Energies -1216.682340 Eh
Sum of electronic and thermal Enthalpies -1216.681396 Eh
Sum of electronic and thermal Free Energies -1216.730117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2716 0.0000 0.0061 5.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2649 -86.5466 -90.5724 0.0000 0.0306 0.0005

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