GENERAL INFO

Title: 000158262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 4 I 1
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: -2310.96027289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1015 -0.9497 -0.0002 1.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7426 -144.0760 -132.8276 -0.9713 -0.0008 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2310.96026998 Eh
Zero-point correction 0.128661 Eh
Thermal correction to Energy 0.143956 Eh
Thermal correction to Enthalpy 0.144900 Eh
Thermal correction to Gibbs Free Energy 0.082361 Eh
Sum of electronic and zero-point Energies -2310.831609 Eh
Sum of electronic and thermal Energies -2310.816314 Eh
Sum of electronic and thermal Enthalpies -2310.815370 Eh
Sum of electronic and thermal Free Energies -2310.877909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1166 0.9315 0.0002 1.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6235 -143.9889 -132.8277 0.3211 0.0007 -0.0018

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