GENERAL INFO

Title: 000096627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 I 3 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: -527.872868730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6711 1.1129 1.3508 1.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8464 -103.6277 -124.9644 -1.5048 -6.9483 1.0121

JOB |

Energies

Energy Value Units
SCF Done: -527.872857806 Eh
Zero-point correction 0.083458 Eh
Thermal correction to Energy 0.097324 Eh
Thermal correction to Enthalpy 0.098269 Eh
Thermal correction to Gibbs Free Energy 0.036956 Eh
Sum of electronic and zero-point Energies -527.789400 Eh
Sum of electronic and thermal Energies -527.775533 Eh
Sum of electronic and thermal Enthalpies -527.774589 Eh
Sum of electronic and thermal Free Energies -527.835902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7022 1.1013 1.3450 1.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1679 -103.3307 -125.1013 -2.1790 -7.3393 1.0888

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