GENERAL INFO

Title: 000011993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 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: -702.108854979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6680 -0.6283 0.0000 2.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6932 -63.2512 -71.7393 -1.8571 0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -702.108988941 Eh
Zero-point correction 0.078794 Eh
Thermal correction to Energy 0.086007 Eh
Thermal correction to Enthalpy 0.086951 Eh
Thermal correction to Gibbs Free Energy 0.044813 Eh
Sum of electronic and zero-point Energies -702.030195 Eh
Sum of electronic and thermal Energies -702.022982 Eh
Sum of electronic and thermal Enthalpies -702.022038 Eh
Sum of electronic and thermal Free Energies -702.064176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0655 -1.8012 0.0000 2.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0186 -63.9507 -71.7391 -1.8808 0.0005 0.0001

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