GENERAL INFO

Title: 000191138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 I 1 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: -832.903346134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3178 1.7795 0.0175 5.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9197 -117.8140 -120.1474 13.7218 5.1289 5.3187

JOB |

Energies

Energy Value Units
SCF Done: -832.903297059 Eh
Zero-point correction 0.264772 Eh
Thermal correction to Energy 0.284922 Eh
Thermal correction to Enthalpy 0.285866 Eh
Thermal correction to Gibbs Free Energy 0.209424 Eh
Sum of electronic and zero-point Energies -832.638525 Eh
Sum of electronic and thermal Energies -832.618375 Eh
Sum of electronic and thermal Enthalpies -832.617431 Eh
Sum of electronic and thermal Free Energies -832.693874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3272 1.4154 -1.0242 5.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0969 -119.6095 -117.7196 -16.3622 4.7987 -6.4864

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