GENERAL INFO

Title: 000025686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 I 3 N 1 O 4
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: -853.354585503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6223 -1.4301 2.3364 3.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4968 -155.9430 -162.2827 14.4635 14.9469 -3.0963

JOB |

Energies

Energy Value Units
SCF Done: -853.354661082 Eh
Zero-point correction 0.219396 Eh
Thermal correction to Energy 0.242476 Eh
Thermal correction to Enthalpy 0.243420 Eh
Thermal correction to Gibbs Free Energy 0.160028 Eh
Sum of electronic and zero-point Energies -853.135265 Eh
Sum of electronic and thermal Energies -853.112185 Eh
Sum of electronic and thermal Enthalpies -853.111241 Eh
Sum of electronic and thermal Free Energies -853.194633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4528 -1.9375 2.1487 3.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6122 -157.5896 -160.9559 12.5959 17.7520 -0.3852

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