GENERAL INFO

Title: 000211493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12I3NO3
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: -778.233786392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0743 -1.5265 0.0136 2.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1120 -150.6479 -145.0233 -7.2553 -4.8069 -1.4085

JOB |

Energies

Energy Value Units
SCF Done: -778.233683714 Eh
Zero-point correction 0.215704 Eh
Thermal correction to Energy 0.237632 Eh
Thermal correction to Enthalpy 0.238576 Eh
Thermal correction to Gibbs Free Energy 0.160219 Eh
Sum of electronic and zero-point Energies -778.017980 Eh
Sum of electronic and thermal Energies -777.996052 Eh
Sum of electronic and thermal Enthalpies -777.995107 Eh
Sum of electronic and thermal Free Energies -778.073464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1421 -1.3676 -0.4202 2.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5236 -150.2050 -146.4338 -4.9442 -7.4326 -2.7445

Report data Creative Commons License
This HTML file Creative Commons License