GENERAL INFO

Title: 000223369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4I3NO2
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: -507.915480225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0768 -1.4181 -0.0032 3.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7690 -111.6229 -119.4833 4.8493 0.0122 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -507.915487906 Eh
Zero-point correction 0.095168 Eh
Thermal correction to Energy 0.108018 Eh
Thermal correction to Enthalpy 0.108962 Eh
Thermal correction to Gibbs Free Energy 0.050928 Eh
Sum of electronic and zero-point Energies -507.820320 Eh
Sum of electronic and thermal Energies -507.807470 Eh
Sum of electronic and thermal Enthalpies -507.806526 Eh
Sum of electronic and thermal Free Energies -507.864560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7294 -3.3086 0.0032 3.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7610 -136.3674 -119.4840 1.8137 0.0003 0.0170

Report data Creative Commons License
This HTML file Creative Commons License