GENERAL INFO

Title: 000025901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 2 I 1 O 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: -1351.89223336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4785 4.2665 -0.5014 4.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3805 -98.6440 -105.1102 -7.2773 0.6874 -0.8847

JOB |

Energies

Energy Value Units
SCF Done: -1351.89222146 Eh
Zero-point correction 0.110460 Eh
Thermal correction to Energy 0.123595 Eh
Thermal correction to Enthalpy 0.124540 Eh
Thermal correction to Gibbs Free Energy 0.066582 Eh
Sum of electronic and zero-point Energies -1351.781761 Eh
Sum of electronic and thermal Energies -1351.768626 Eh
Sum of electronic and thermal Enthalpies -1351.767682 Eh
Sum of electronic and thermal Free Energies -1351.825639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6621 4.2283 0.0078 4.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0000 -93.7859 -105.2282 13.2796 0.0211 -0.0011

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