GENERAL INFO

Title: 000122471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 I 1 O 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: -1006.90168312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6188 0.7073 1.3986 2.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9882 -93.9747 -105.9070 2.9621 -4.5095 0.6594

JOB |

Energies

Energy Value Units
SCF Done: -1006.90168593 Eh
Zero-point correction 0.151767 Eh
Thermal correction to Energy 0.166144 Eh
Thermal correction to Enthalpy 0.167088 Eh
Thermal correction to Gibbs Free Energy 0.105044 Eh
Sum of electronic and zero-point Energies -1006.749919 Eh
Sum of electronic and thermal Energies -1006.735542 Eh
Sum of electronic and thermal Enthalpies -1006.734598 Eh
Sum of electronic and thermal Free Energies -1006.796642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6028 0.6065 -1.4626 2.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6823 -94.3133 -105.9190 -4.6839 -1.3276 -1.9660

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