GENERAL INFO

Title: 000286732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2I2
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: -1250.83119346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0524 -3.5391 4.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5343 -111.7204 -113.6892 0.0002 0.0000 2.9892

JOB |

Energies

Energy Value Units
SCF Done: -1250.83125467 Eh
Zero-point correction 0.115409 Eh
Thermal correction to Energy 0.128122 Eh
Thermal correction to Enthalpy 0.129066 Eh
Thermal correction to Gibbs Free Energy 0.070560 Eh
Sum of electronic and zero-point Energies -1250.715845 Eh
Sum of electronic and thermal Energies -1250.703133 Eh
Sum of electronic and thermal Enthalpies -1250.702189 Eh
Sum of electronic and thermal Free Energies -1250.760695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3040 4.0796 4.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5365 -114.7101 -106.0547 0.0000 0.0000 -0.9876

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