GENERAL INFO

Title: 000210852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8I3NO2
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: -586.535401835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7761 1.7827 0.3262 3.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4421 -123.0486 -130.5804 3.6248 -2.4196 -2.1493

JOB |

Energies

Energy Value Units
SCF Done: -586.535389466 Eh
Zero-point correction 0.152753 Eh
Thermal correction to Energy 0.169436 Eh
Thermal correction to Enthalpy 0.170381 Eh
Thermal correction to Gibbs Free Energy 0.104385 Eh
Sum of electronic and zero-point Energies -586.382636 Eh
Sum of electronic and thermal Energies -586.365953 Eh
Sum of electronic and thermal Enthalpies -586.365009 Eh
Sum of electronic and thermal Free Energies -586.431004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7062 1.8812 0.3516 3.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1621 -121.7138 -130.6430 2.7912 -2.1067 -1.5878

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