GENERAL INFO

Title: 000282071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3IO3
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: -543.101601089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3196 5.0379 -0.0006 6.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3421 -81.0984 -82.1814 0.4776 0.0023 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -543.101524481 Eh
Zero-point correction 0.089264 Eh
Thermal correction to Energy 0.098864 Eh
Thermal correction to Enthalpy 0.099808 Eh
Thermal correction to Gibbs Free Energy 0.052237 Eh
Sum of electronic and zero-point Energies -543.012261 Eh
Sum of electronic and thermal Energies -543.002660 Eh
Sum of electronic and thermal Enthalpies -543.001716 Eh
Sum of electronic and thermal Free Energies -543.049288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4132 6.1817 0.0006 6.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9645 -80.1546 -82.1798 9.0018 0.0028 -0.0004

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