GENERAL INFO

Title: 000027648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 I 3 N 2 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: -833.535827159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3208 2.0378 0.8283 4.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0273 -163.8786 -157.8455 -10.1753 8.5729 -3.1618

JOB |

Energies

Energy Value Units
SCF Done: -833.535970510 Eh
Zero-point correction 0.233785 Eh
Thermal correction to Energy 0.256578 Eh
Thermal correction to Enthalpy 0.257523 Eh
Thermal correction to Gibbs Free Energy 0.176729 Eh
Sum of electronic and zero-point Energies -833.302185 Eh
Sum of electronic and thermal Energies -833.279392 Eh
Sum of electronic and thermal Enthalpies -833.278448 Eh
Sum of electronic and thermal Free Energies -833.359242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7302 -0.2153 1.0409 4.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4725 -154.9976 -162.1792 -14.4146 6.6117 -1.3913

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