GENERAL INFO

Title: 000291147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7I2NO2
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: -536.469365324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7400 0.8874 -0.0277 1.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2434 -100.3420 -108.5581 7.1095 0.7171 0.3928

JOB |

Energies

Energy Value Units
SCF Done: -536.469357964 Eh
Zero-point correction 0.136032 Eh
Thermal correction to Energy 0.149561 Eh
Thermal correction to Enthalpy 0.150505 Eh
Thermal correction to Gibbs Free Energy 0.092341 Eh
Sum of electronic and zero-point Energies -536.333326 Eh
Sum of electronic and thermal Energies -536.319797 Eh
Sum of electronic and thermal Enthalpies -536.318853 Eh
Sum of electronic and thermal Free Energies -536.377017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2269 1.9402 0.0019 1.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9182 -93.6509 -108.5907 7.7858 0.0063 0.0030

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