GENERAL INFO

Title: 000140088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 5 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: -2539.59435193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7919 -0.0002 0.0000 0.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6027 -117.8896 -117.6982 -0.0005 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2539.59435193 Eh
Zero-point correction 0.040072 Eh
Thermal correction to Energy 0.052486 Eh
Thermal correction to Enthalpy 0.053430 Eh
Thermal correction to Gibbs Free Energy -0.001989 Eh
Sum of electronic and zero-point Energies -2539.554280 Eh
Sum of electronic and thermal Energies -2539.541866 Eh
Sum of electronic and thermal Enthalpies -2539.540922 Eh
Sum of electronic and thermal Free Energies -2539.596341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7919 -0.0001 0.0000 0.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7751 -117.8896 -117.6982 0.0005 -0.0001 -0.0001

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