GENERAL INFO

Title: 000158702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 I 1 N 1 O 3
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: -679.189987015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6224 0.4224 -0.8093 6.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5743 -108.6106 -102.7891 11.3686 -0.7362 -1.3740

JOB |

Energies

Energy Value Units
SCF Done: -679.190047156 Eh
Zero-point correction 0.204430 Eh
Thermal correction to Energy 0.219846 Eh
Thermal correction to Enthalpy 0.220790 Eh
Thermal correction to Gibbs Free Energy 0.159772 Eh
Sum of electronic and zero-point Energies -678.985617 Eh
Sum of electronic and thermal Energies -678.970201 Eh
Sum of electronic and thermal Enthalpies -678.969257 Eh
Sum of electronic and thermal Free Energies -679.030275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2732 -6.2324 -0.8232 6.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4621 -119.2030 -102.8156 -15.5990 -2.7026 -0.0561

Report data Creative Commons License
This HTML file Creative Commons License