GENERAL INFO

Title: 000026549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 I 2 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: -441.915142434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3828 0.1926 -0.0013 1.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3568 -80.7580 -95.1154 6.8174 0.3086 0.9720

JOB |

Energies

Energy Value Units
SCF Done: -441.914993331 Eh
Zero-point correction 0.091186 Eh
Thermal correction to Energy 0.101854 Eh
Thermal correction to Enthalpy 0.102798 Eh
Thermal correction to Gibbs Free Energy 0.050409 Eh
Sum of electronic and zero-point Energies -441.823807 Eh
Sum of electronic and thermal Energies -441.813139 Eh
Sum of electronic and thermal Enthalpies -441.812195 Eh
Sum of electronic and thermal Free Energies -441.864584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3094 -0.4860 -0.0037 1.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7349 -78.2900 -95.1807 -2.2193 -0.0352 -0.0145

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