GENERAL INFO

Title: 000220966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4INO4
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: -635.375720193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7358 2.0935 -0.2087 3.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0148 -75.0519 -92.6306 11.1058 5.7183 -1.7963

JOB |

Energies

Energy Value Units
SCF Done: -635.375721900 Eh
Zero-point correction 0.102386 Eh
Thermal correction to Energy 0.114138 Eh
Thermal correction to Enthalpy 0.115082 Eh
Thermal correction to Gibbs Free Energy 0.061666 Eh
Sum of electronic and zero-point Energies -635.273336 Eh
Sum of electronic and thermal Energies -635.261584 Eh
Sum of electronic and thermal Enthalpies -635.260639 Eh
Sum of electronic and thermal Free Energies -635.314056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8463 1.8830 0.5161 3.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7988 -71.2422 -91.7617 -8.0291 4.4547 3.6335

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