GENERAL INFO

Title: 000012065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 I 2 O 3
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: -517.070446864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3769 3.0154 0.0003 3.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8381 -93.8110 -100.4809 -1.4128 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -517.070425782 Eh
Zero-point correction 0.095022 Eh
Thermal correction to Energy 0.106779 Eh
Thermal correction to Enthalpy 0.107723 Eh
Thermal correction to Gibbs Free Energy 0.053595 Eh
Sum of electronic and zero-point Energies -516.975404 Eh
Sum of electronic and thermal Energies -516.963647 Eh
Sum of electronic and thermal Enthalpies -516.962702 Eh
Sum of electronic and thermal Free Energies -517.016831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0007 -0.4780 0.0003 3.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7410 -91.9497 -100.4813 4.6892 0.0000 0.0006

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