GENERAL INFO

Title: 000279606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8INO4
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: -790.094060511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4091 -9.5110 1.1117 9.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9374 -110.3901 -114.1682 -0.7977 0.5083 -0.9225

JOB |

Energies

Energy Value Units
SCF Done: -790.093975829 Eh
Zero-point correction 0.171937 Eh
Thermal correction to Energy 0.187397 Eh
Thermal correction to Enthalpy 0.188341 Eh
Thermal correction to Gibbs Free Energy 0.127173 Eh
Sum of electronic and zero-point Energies -789.922039 Eh
Sum of electronic and thermal Energies -789.906579 Eh
Sum of electronic and thermal Enthalpies -789.905635 Eh
Sum of electronic and thermal Free Energies -789.966803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1439 8.0879 0.0344 9.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2822 -104.4134 -114.3470 6.2586 0.0230 -0.0464

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