GENERAL INFO

Title: 000141333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 2 I 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: -1172.30328747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1110 0.5730 0.0001 0.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7135 -95.8791 -103.1407 -2.4455 -0.0004 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1172.30332321 Eh
Zero-point correction 0.058286 Eh
Thermal correction to Energy 0.068591 Eh
Thermal correction to Enthalpy 0.069535 Eh
Thermal correction to Gibbs Free Energy 0.018234 Eh
Sum of electronic and zero-point Energies -1172.245037 Eh
Sum of electronic and thermal Energies -1172.234732 Eh
Sum of electronic and thermal Enthalpies -1172.233788 Eh
Sum of electronic and thermal Free Energies -1172.285089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -0.5852 -0.0001 0.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7110 -97.2623 -103.1403 1.9335 0.0004 0.0005

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