GENERAL INFO

Title: 000076424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 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: -1161.48900070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4627 0.0004 0.0000 0.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7100 -81.3978 -83.1452 0.0036 -0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1161.48900069 Eh
Zero-point correction 0.068842 Eh
Thermal correction to Energy 0.077436 Eh
Thermal correction to Enthalpy 0.078380 Eh
Thermal correction to Gibbs Free Energy 0.032387 Eh
Sum of electronic and zero-point Energies -1161.420159 Eh
Sum of electronic and thermal Energies -1161.411564 Eh
Sum of electronic and thermal Enthalpies -1161.410620 Eh
Sum of electronic and thermal Free Energies -1161.456614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4627 0.0000 0.0000 0.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6567 -81.3978 -83.1452 -0.0001 -0.0005 0.0001

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