GENERAL INFO

Title: 000205914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10I3NO3
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: -738.984169958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2421 0.9613 2.8535 3.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0098 -144.1411 -151.7590 -4.4766 1.3823 1.9593

JOB |

Energies

Energy Value Units
SCF Done: -738.984210951 Eh
Zero-point correction 0.188903 Eh
Thermal correction to Energy 0.209232 Eh
Thermal correction to Enthalpy 0.210177 Eh
Thermal correction to Gibbs Free Energy 0.131580 Eh
Sum of electronic and zero-point Energies -738.795308 Eh
Sum of electronic and thermal Energies -738.774979 Eh
Sum of electronic and thermal Enthalpies -738.774034 Eh
Sum of electronic and thermal Free Energies -738.852631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0292 -0.7248 -2.9328 3.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3868 -144.3036 -151.6059 5.8342 1.4130 2.1522

Report data Creative Commons License
This HTML file Creative Commons License