GENERAL INFO

Title: 000072858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 I 2 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: -328.698204263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1982 3.0280 -0.0002 3.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3995 -68.8816 -85.7375 4.0263 -0.0002 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -328.698385663 Eh
Zero-point correction 0.081377 Eh
Thermal correction to Energy 0.090278 Eh
Thermal correction to Enthalpy 0.091222 Eh
Thermal correction to Gibbs Free Energy 0.043961 Eh
Sum of electronic and zero-point Energies -328.617008 Eh
Sum of electronic and thermal Energies -328.608108 Eh
Sum of electronic and thermal Enthalpies -328.607164 Eh
Sum of electronic and thermal Free Energies -328.654425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2986 3.0189 0.0002 3.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4534 -62.6263 -85.7352 -1.9910 -0.0001 0.0015

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