GENERAL INFO

Title: 000226726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9I2NO2
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: -537.641484636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9329 -1.4581 0.0002 1.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4072 -102.9804 -107.2664 -9.3710 1.8110 -1.0556

JOB |

Energies

Energy Value Units
SCF Done: -537.641522192 Eh
Zero-point correction 0.156887 Eh
Thermal correction to Energy 0.171851 Eh
Thermal correction to Enthalpy 0.172795 Eh
Thermal correction to Gibbs Free Energy 0.110368 Eh
Sum of electronic and zero-point Energies -537.484635 Eh
Sum of electronic and thermal Energies -537.469671 Eh
Sum of electronic and thermal Enthalpies -537.468727 Eh
Sum of electronic and thermal Free Energies -537.531155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6202 0.6087 0.0308 1.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8492 -87.2906 -107.4619 8.3835 0.1295 -0.0913

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