GENERAL INFO

Title: 000214996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7I4NO3
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: -710.540583491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2046 -1.0167 2.3789 2.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6256 -155.5894 -169.6881 6.4950 -15.8766 10.8604

JOB |

Energies

Energy Value Units
SCF Done: -710.540508026 Eh
Zero-point correction 0.149894 Eh
Thermal correction to Energy 0.170836 Eh
Thermal correction to Enthalpy 0.171781 Eh
Thermal correction to Gibbs Free Energy 0.092407 Eh
Sum of electronic and zero-point Energies -710.390614 Eh
Sum of electronic and thermal Energies -710.369672 Eh
Sum of electronic and thermal Enthalpies -710.368727 Eh
Sum of electronic and thermal Free Energies -710.448101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2460 0.9986 2.6618 2.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2559 -139.9842 -171.8719 -2.4762 -3.6334 20.4427

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