GENERAL INFO

Title: 000034498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 I 3 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: -778.237571145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4519 1.5616 -1.8046 4.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4365 -150.4567 -154.2153 12.0339 -2.0035 3.7437

JOB |

Energies

Energy Value Units
SCF Done: -778.237541407 Eh
Zero-point correction 0.216282 Eh
Thermal correction to Energy 0.238008 Eh
Thermal correction to Enthalpy 0.238953 Eh
Thermal correction to Gibbs Free Energy 0.159265 Eh
Sum of electronic and zero-point Energies -778.021259 Eh
Sum of electronic and thermal Energies -777.999533 Eh
Sum of electronic and thermal Enthalpies -777.998589 Eh
Sum of electronic and thermal Free Energies -778.078276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6379 -0.8082 -1.9265 4.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8809 -148.3909 -155.6377 12.6164 6.0389 -2.2083

Report data Creative Commons License
This HTML file Creative Commons License