GENERAL INFO

Title: 000144606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77080
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: -1172.30396611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0205 -0.0001 0.0000 1.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2150 -93.9832 -103.1298 0.0001 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1172.30396611 Eh
Zero-point correction 0.058413 Eh
Thermal correction to Energy 0.068690 Eh
Thermal correction to Enthalpy 0.069635 Eh
Thermal correction to Gibbs Free Energy 0.018311 Eh
Sum of electronic and zero-point Energies -1172.245553 Eh
Sum of electronic and thermal Energies -1172.235276 Eh
Sum of electronic and thermal Enthalpies -1172.234331 Eh
Sum of electronic and thermal Free Energies -1172.285656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0205 0.0000 0.0000 1.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7016 -93.9832 -103.1298 0.0002 -0.0002 -0.0001

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